Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

4

PUBLICATION LIST

349

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Example:LASTNAME, Firstname [ project class; # points (B), # points (C) ] (Page #)— Project title
1. First paper
Names of Authors, etc.
2. Second paper...

2 ISSP Joint Research Projects◦ B–E classes
AKAI, Hisazumi [ B class; 1200 (B), 150 (C) ] (141, 142)
— Magnetic properties of rare earth magnetic materials with structural disorder
1. Data assimilation method for experimental and ﬁrst-principles data: Finite-temperature magnetization of (Nd, Pr, La, Ce)2 (Fe, Co, Ni)14 B
Y. Harashima, K. Tamai, S. Doi, M. Matsumoto, H. Akai, N. Kawashima, M. Itho, N. Sakuma,
K. Kato, T. Shoji, and T. Miyake Phys. Rev. Materials 5, 013806 (2021).
DOI:10.1103/PhysRevMaterials.5.013806
2.

Spin-wave dispersion and exchange stiﬀness in Nd2 Fe14 B and RFe11 Ti (R=Y, Nd, Sm) from ﬁrstprinciples calculations
T. Fukazawa, H. Akai, Y. Harashima, and T. Miyake Phys. Rev. B 103, 024418 (2021).
DOI:0.1103/PhysRevB.103.024418

3.

Magnetic Friedel Oscillation at Fe(001) Surface: Direct Observation by Atomic-Layer-Resolved
Synchrotron Radiation 57 Fe Mössbauer Spectroscopy
T. Mitsui, S. Sakai, S. Li, T. Ueno, T. Watanuki, Y. Kobayashi, R. Masuda, M. Seto, and H. Akai
Phys. Rev. Lett. 125,236806 (2020).
DOI:10.1103/PhysRevLett.125.236806

4.

First-principles calculations of ﬁnite temperature electronic structures and transport properties
of Heusler alloy Co2 MnSi
H. Shinya, S. Kou, T. Fukushima, A. Masago, K. Sato, H. Katayama-Yoshida, and H. Akai Appl.
Phys. Lett. 117,042402 (2020).
DOI:10.1063/5.0017862

5.

Element- and orbital-selective magnetic coherent rotation at the ﬁrst-order phase transition of a
hard uniaxial ferrimagnet
Sh. Yamamoto, D. I. Gorbunov, H. Akai, H. Yasumura, Y. Kotani, T. Nakamura, T. Kato, N. V.
Mushnikov, A. V. Andreev, H. Nojiri, and J. Wosnitza Phys. Rev. B 101,174430 (2020).
DOI:10.1103/PhysRevB.101.174430

6.

Calculating Curie temperatures for rare-earth permanent magnets: Ab initio inspection of localized magnetic moments in d-electron ferromagnetism
M. Matsumoto and H. Akai Phys. Rev. B 101, 1444402 (2020).

350

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1103/PhysRevB.101.144402

AKASHI, Ryosuke [ C class; 4000 (B), 750 (C) ] (93)— First principles exploration of the metastable phases of hydrides and their superconductivity— First principles exploration of the metastable phases of hydrides and their superconductivity II
1. AtomREM: Non-empirical seeker of the minimum energy escape paths on many-dimensional potential landscapes without coarse graining
Y. S. Nagornov and R. Akashi Comput. Phys. Commun. 254 (2020) 107260.
2.

Eﬀect of spin ﬂuctuations on superconductivity in V and Nb: A ﬁrst-principles study
K. Tsutsumi, Y. Hizume, M. Kawamura, R. Akashi, and S. Tsuneyuki, Phys. Rev. B 102 (2020)
214515.

AKERA, Hiroshi [ C class; 4000 (B), 650 (C) ] (95)
— Generation of spin and pseudospin polarizations in atomic-layer inplane heterostructures and stacked
structures
AOYAMA, Kazushi [ B class; 1000 (B), 200 (C) ] (280)— Spin transport near a phase transition in magnets— Transport properties of multiple-q states in frustrated magnets
1. Hedgehog-lattice spin texture in classical Heisenberg antiferromagnets on the breathing pyrochlore
lattice
K. Aoyama and H. Kawamura Phys. Rev. B 103 (2021) 014406.

ARAI, Munehito [ C class; 4400 (B), 350 (C) ] (252)— Computational rational design of novel proteins for industrial and pharmaceutical applications— Protein design toward the development of therapeutic drugs for COVID-19
ARAI, Toyoko [ C class; 1800 (B), 400 (C) ] (130)— DFT calculation of atomic displacement captured by energy dissipation channel of noncontact atomic
force microscope
ARIMA, Kenta [ B class; 600 (B), 150 (C) ] (171)— Analysis of electronic structures around the Fermi level of graphene nanoribbons with diﬀerent widths— Origin of speciﬁc dot patters on small graphene sheets observed by STM
ARUGA, Tetsuya [ B class; 200 (B), 0 (C) ] ()— Interaction among phthalocyanine molecules adsorbed on metal surfaces
ASANO, Yuta [ E class; 22500 (B), 4000 (C) ] (36)
— Molecular dynamics simulation of cavitation in complex ﬂuids
1. Molecular Dynamics Simulation of Soundwave Propagation in a Simple Fluid
Y. Asano, H. Watanabe, and H. Noguchi, J. Chem. Phys. 153, 124504 (2020).
DOI:10.1063/5.0024150
2.

Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied
by Molecular Dynamics Simulations
Y. Higuchi, Y. Asano, T. Kuwahara, and M. Hishida, Langmuir 37, 5329 (2021).
DOI:10.1021/acs.langmuir.1c00417

3.

Eﬀects of polymers on the cavitating ﬂow around a cylinder: A Large-scale molecular dynamics
analysis351

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Y. Asano, H. Watanabe, and H. Noguchi, J. Chem. Phys. 155, 14905 (2021).
DOI:10.1063/5.0056988

BUI, VANPHO [ C class; 1000 (B), 100 (C) ] (152)— Study on removal mechanism in catalyst referred etching of single crystalline Si with pure water— Study on removal mechanism of single crystalline Si planarized by catalyst referred etching in pure
water
EGAMI, Yoshiyuki [ C class; 7200 (B), 1100 (C) ] (63)
— Development and application of algorithms for large-scale ﬁrst-principles electron-transport simulation— Development and application of ﬁrst-principles algorithms for for long-range electron transport simulation
1. Calculation of the Green’s function in the scattering region for ﬁrst-principles electron-transport
simulations
Y. Egami, S. Tsukamoto, and T. Ono, Phys. Rev. Res. 3, 013038 (2021).
DOI:10.1103/PhysRevResearch.3.013038

FUCHIZAKI, Kazuhiro [ C class; 1800 (B), 250 (C) ] (271)— Kinetics of phase transition and polyamorphism
1. A unique multianvil 6–6 assembly for a cubic-type multianvil apparatus
K. Fuchizaki, T. Wada, H. Naruta, A. Suzuki, and K. Irino Rev. Sci. Instrum. 92, 025117 (2021).
DOI:10.1063/5.0039306
2.

Application of nonequilibrium relaxation scheme to machine learning for detecting a phase transition
K. Fuchizaki, K. Nakamura, and D. Hiroi, J. Phys. Soc. Jpn. in press.

3.

The microscopic transition process from high-density to low-density amorphous state of SnI4
K. Fuchizaki, A. Ohmura, H. Naruta, and T. Nishioka, submitted to J. Phys.: Condens. Matter.

FUJII, Susumu [ B class; 600 (B), 0 (C) ] (303)— Systematic Investigation on Phonon Transport at Nanoscale Interfaces
FUJIMOTO, Satoshi [ D class; 6000 (B), 1000 (C) ] (236)— O(N) solution to the disordered Kitaev model using the large-scale parallel computing
1. Anderson-Kitaev spin liquid
Masahiko G. Yamada, npj Quantum Mater 5, 82 (2020).
DOI:10.1038/s41535-020-00285-3

FUJIMOTO, Yoshitaka [ C class; 1000 (B), 0 (C) ] (154)— Doping and molecular adsorption of graphene
1. Stacking and curvature-dependent behaviors of electronic transport and molecular adsorptions ofgraphene: A comparative study of bilayer graphene and carbon nanotube
Y. Fujimoto and S. Saito, Applied Surface Science Advances 1, 100028 (2020).
2.

Carbon annealed HPHT-Hexagonal boron nitride: Exploring defect levels using 2D materials
combined through van der Waals interface
M. Onodera, M. Isayama, T. Taniguchi, K. Watanabe, S. Masubuchi, R. Moriya, T. Haga, Y.
Fujimoto, S. Saito and T. Machida, Carbon 167, 785 (2020).

3.

First-Principles Materials Design for Graphene-based Sensor Devices

352

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Y. Fujimoto, Sustainable Materials for Next Generation Energy Devices, p.343 (Elsevier 2021).
4.

Quantum transport, electronic properties and molecular adsorption in graphene
Y. Fujimoto, Modern Physics Letters B 35, 2130001 (2021).

5.

Electronic states and modulation doping of hexagonal boron-nitride trilayer
T. Haga, Y. Matsuura, Y. Fujimoto and S. Saito, Physical Review Materials, submitted.

6.

Stability of Hydrogen Boride Sheets in Water
K. I. Rojas, N. T. Cuong, H. Nishino et al., Communications Materials, submitted.

FUJISHIRO, Hiroki [ C class; 2200 (B), 0 (C) ] (128)— Strained Band-Structure Engineering for Antimonide-Based Terahertz Transistors
FUKUDA, Jun-ichi [ B class; 800 (B), 0 (C) ] (289)— Calculation of ordered structures dynamics and optical properties of soft materials
1. Lattice orientation of cholesteric blue phases in contact with surfaces enforcing unidirectional
planar anchoring
J. Fukuda and S. Žumer, Physical Review Research 2 (2020) 033407/1-11.

FUKUDA, Masahiro [ B class; 300 (B), 100 (C) ] (182)— Analysis of local quantities of electron ﬁeld in material surface
FUKUMOTO, Yoshiyuki [ B class; 500 (B), 0 (C) ] (309)— Eﬀects of exchange randomness on magnetic properties of a spherical-kagome spin-system W72V30— Exact diagonalization calculations of density of states and dynamical structure factor for the sphericalkagome spin-system W72 V30
FUKUSHIMA, Tetsuya [ B,C class; 1700 (B), 300 (C) ] (132)— Construction of magnetic materials database by KKR Green’s function method— Highthroughput screening calculations by KKR Green’s function method
1. Hole-mediated ferromagnetism in a high-magnetic moment material, Gd-doped GaN
A. Masago, H. Shinya, T. Fukushima, K. Sato, and H. Katayama-Yoshida, J. Phys.: Condens.
Matter 32, 485803 (2020).
DOI:10.1088%2F1361-648x%2Fabac8e2.

First-principles calculations of ﬁnite temperature electronic structures and transport properties
of Heusler alloy Co2 MnSi
H. Shinya, S. Kou, T. Fukushima, A. Masago, K. Sato, H. Katayama-Yoshida, and H. Akai, Appl.
Phys. Lett. 117, 042402 (2020).
DOI:10.1063/5.0017862

GOHDA, Yoshihiro [ C class; 2800 (B), 550 (C) ] (112)— Theoretical analysis of inﬂuences of phonons on magnetism
1. First-principles determination of intergranular atomic arrangements and magnetic properties inrare-earth permanent magnets
Y. Gohda, Sci. Technol. Adv. Mater. 22, 113 (2021).
DOI:10.1080/14686996.2021.1877092
2.

Prediction of the Curie temperature considering the dependence of the phonon free energy onmagnetic states
T. Tanaka and Y. Gohda, npj Comput. Mater. 6, 184 (2020).

353

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1038/s41524-020-00458-5
3.

Eﬀective quantum-well width of conﬁned electrons in ultrathin Ag(111) ﬁlms on Si(111)7x7 substrates
K. Sugawara, I. Seo, S. Yamazaki, K. Nakatsuji, Y. Gohda, and H. Hirayama, Surf. Sci. 704,
121745 (2020).
DOI:10.1016/j.susc.2020.121745

4.

First-principles study of magnetism-dependent phonons governed by exchange ligand ﬁeld
T. Tanaka and Y. Gohda, J. Phys. Soc. Jpn. 89, 093705 (2020).
DOI:10.7566/JPSJ.89.093705

5.

First-principles Calculations on High-temperature Desorption Loss from Iridium
I. Seo, S. Yokota, Y. Imai, and Y. Gohda, Comput. Mater. Sci. 184, 109897 (2020).
DOI:10.1016/j.commatsci.2020.109897

6.

First-principles study on magnetism of a crystalline grain-boundary phase in Nd–Fe–B permanent
magnets
Y. Ainai, S. Kou, Y. Tatetsu, and Y. Gohda Jpn. J. Appl. Phys. 59, 060904 (2020).
DOI:10.35848/1347-4065/ab9402

7.

First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminatedcubic-phase BaTiO3(001) surfaces
R. Costa-Amaral and Y. Gohda, J. Chem. Phys. 152, 204701 (2020).
DOI:10.1063/5.0008130

GOHLKE, Matthias [ C class; 1800 (B), 400 (C) ] (268)— Numerical study of spin-nematic order in the S = 1/2 J1 J2 K-Heisenberg model on the square lattice
HAGITA, Katsumi [ D class; 6500 (B), 0 (C) ] (239)— Conﬁrmation of stress-overshoot phenomena under biaxial elongational ﬂow of ring-linear mixtures
1. Eﬀect of Chain-Penetration on Ring Shape for Mixtures of Rings and Linear Polymers.
K. Hagita, T. Murashima, Polymer, 2021, 218, 123493.
2.

Multi-Ring Conﬁgurations and Penetration of Linear Chains through Rings on Bonded Rings andPoly-Catenanes in Linear Chain Matrices.
K. Hagita, T. Murashima, Polymer, 2021, 223, 123705.

3.

Multi-Interval Trajectory Recording for Eﬃcient Analyses of Time Correlations.
K. Hagita, T. Murashima J. Phys. Soc. Jpn. 89, 024002 (2020).

HAMADA, Ikutaro [ C class; 2800 (B), 0 (C) ] (122)— First-principles study of molecule/metal interfaces
1. Manipulable Metal Catalyst for Nanographene Synthesis
A. Shiotari, I. Hamada, T. Nakae, S. Mori, T. Okujima, H. Uno, H. Sakaguchi, Y. Hamamoto, Y.
Morikawa, and Y. Sugimoto Nano Lett. 11 (2020) 8339.

HAMAGUCHI, Satoshi [ C class; 6000 (B), 1150 (C) ] (68)
— Analyses of Surface Reactions in Atomic Layer Etching Processes
1. Self-limiting processes in thermal atomic layer etching of nickel by hexaﬂuoroacetylacetone
A. H. Basher, I. Hamada, and S. Hamaguchi, Jpn. J. Appl. Phys. 59, 090905 (2020).

354

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

HAMAMOTO, Yuji [ C class; 2800 (B), 0 (C) ] (120)— van der Waals density functional study of Cu phthalocyanine adsorbed on the Au(110) surface— van der Waals density functional study of Cu phtyalocyanine adsorbed on the Au(110) surface
1. Identifying Atomic-Level Correlation Between Geometric and Electronic Structure at a MetalOrganic Interface
H. Koshida, H. Okuyama, S. Hatta, T. Aruga, Y. Hamamoto, I. Hamada, and Y. Morikawa, J.
Phys. Chem. C 124, 17696 (2020).
DOI:10.1021/acs.jpcc.0c04678

HARADA, KENJI [ C class; 1600 (B), 500 (C) ] (270)— Development of entanglement optimization method
HARASHIMA, Yosuke [ C class; 800 (B), 0 (C) ] (170)— First-principles study on complexes of impurity and dislocation in GaN p-n diodes— leakage current on power semiconductor devices and an electronic structure on a threading dislocation
1. Screw dislocation that converts p-type GaN to n-type: Microscopic study on Mg condensationand leakage current in p-n diodes
T. Nakano, Y. Harashima, K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa, S. Usami, N.
Mayama, K. Toda, A. Tanaka, Y. Honda, and H. Amano, Appl. Phys. Lett. 117, 012105 (2020).
DOI:10.1063/5.0010664

HARUYAMA, Jun [ C class; 6000 (B), 1100 (C) ] (71)
— Electrochemical reaction analysis using density functional calculation + implicit solvation model 2— Electrochemical reaction analysis using density functional calculation + implicit solvation model 2-2
HASHIMOTO, Tamotsu [ C class; 800 (B), 150 (C) ] (284)— Molecular dynamics simulation of liquid BaTiO3
1. Structure of Amorphous BaTiO3 by Molecular Dynamics Simulations Using a Shell Model
T. Hashimoto and H. Moriwake, J. Phys. Soc. Jpn 90, 044604 (2021).
DOI:10.7566/JPSJ.90.044604

HATSUGAI, Yasuhiro [ C class; 3600 (B), 700 (C) ] (262)— Numerical study of bulk-edge correspondence and topological phases: From quantum to classical mechanics
1. Adiabatic heuristic principle on a torus and generalized Streda formula
Koji Kudo and Yasuhiro Hatsugai, Phys. Rev. B 102, 125108 (2020).
DOI:10.1103/PhysRevB.102.125108
2.

Chiral edge modes in game theory: a kagome network of rock-paper-scissors
Tsuneya Yoshida, Tomonari Mizoguchi, Yasuhiro Hostage, arXiv:2012.05562.

3.

Fate of fractional quantum Hall states in open quantum systems: Characterization of correlated
topological states for the full Liouvillian
Tsuneya Yoshida, Koji Kudo, Hosho Katsura, and Yasuhiro Hatsugai, Phys. Rev. Research 2,033428 (2020).
DOI:10.1103/PhysRevResearch.2.033428

4.

Mirror skin eﬀect and its electric circuit simulation
Tsuneya Yoshida, Tomonari Mizoguchi, and Yasuhiro Hatsugai, Phys. Rev. Research 2, 022062(R)(2020).
DOI:10.1103/PhysRevResearch.2.022062

355

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.

Higher-order topological phases in a spring-mass model on a breathing kagome lattice
Hiromasa Wakao, Tsuneya Yoshida, Hiromu Araki, Tomonari Mizoguchi, and Yasuhiro Hatsugai,
Phys. Rev. B 101, 094107 (2020).

6.

Detecting Bulk Topology of Quadrupolar Phase from Quench Dynamics
Tomonari Mizoguchi, Yoshihito Kuno, and Yasuhiro Hatsugai Phys. Rev. Lett. 126, 016802(2021).
DOI:10.1103/PhysRevLett.126.016802

7.

Machine Learning of Mirror Skin Eﬀects in the Presence of Disorder
Hiromu Araki, Tsuneya Yoshida, and Yasuhiro Hatsugai J. Phys. Soc. Jpn. 90, 053703 (2021).
DOI:10.7566/JPSJ.90.053703

8.

Square-root topological phase with time-reversal and particle-hole symmetry
Tsuneya Yoshida, Tomonari Mizoguchi, Yoshihito Kuno, Yasuhiro Hatsugai arXiv: 2103.11305.

9.

Bulk-edge correspondence of classical diﬀusion phenomena
Tsuneya Yoshida Yasuhiro Hatsugai Scientiﬁc Reports 11, 888 (2021)
DOI:10.1038/s41598-020-80180-w

HATTORI, Ken [ B class; 500 (B), 100 (C) ] (174)— Atomic structure and electronic states for silicide ﬁlms
HAYAMI, Satoru [ C class; 5000 (B), 900 (C) ] (202)— Search for multiple-Q magnetic orders in systems with bond-dependent anisotropic interactions— Search for square-lattice skyrmion crystal in itinerant electron systems
1. Magnetic hedgehog lattices in noncentrosymmetric metals
S. Okumura, S. Hayami, Y. Kato, and Y. Motome Phys. Rev. B 101, 144416 (2020).
DOI:10.1103/PhysRevB.101.144416
2.

Spontaneous antisymmetric spin splitting in noncollinear antiferromagnets without spin-orbit coupling
S. Hayami, Y. Yanagi, and H. Kusunose Phys. Rev. B 101, 220403(R) (2020).
DOI:10.1103/PhysRevB.101.220403

3.

Nonreciprocal magnons due to symmetric anisotropic exchange interaction in honeycomb antiferromagnets
T. Matsumoto and S. Hayami, Phys. Rev. B 101, 224419 (2020).
DOI:10.1103/PhysRevB.101.224419

4.

Multiple-Q magnetism by anisotropic bilinear-biquadratic interactions in momentum space
S. Hayami, J. Magn. Magn. Mater. 513, 167181 (2020).
DOI:10.1016/j.jmmm.2020.167181

5.

Anomalous Hall eﬀect in κ-type organic antiferromagnets
M. Naka, S. Hayami, H. Kusunose, Y. Yanagi, Y. Motome, and H. Seo Phys. Rev. B 102, 075112(2020).
DOI:10.1103/PhysRevB.102.075112

6.

Degeneracy Lifting of Neel, Bloch, and Anti-Skyrmion Crystals in Centrosymmetric Tetragonal
Systems
S. Hayami and R. Yambe, J. Phys. Soc. Jpn. 89, 103702 (2020).
DOI:10.7566/JPSJ.89.103702

356

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

7.

Complete Multipole Basis Set for Single-Centered Electron Systems
H. Kusunose, R. Oiwa, and S. Hayami J. Phys. Soc. Jpn. 89, 104704 (2020).
DOI:10.7566/JPSJ.89.104704

8.

Bottom-up design of spin-split and reshaped electronic band structures in spin-orbit-coupling free
antiferromagnets: Procedure on the basis of augmented multipoles
S. Hayami, Y. Yanagi, and H. Kusunose Phys. Rev. B 102, 144441 (2020).
DOI:10.1103/PhysRevB.102.144441

9.

Imaging the coupling between itinerant electrons and localised moments in the centrosymmetricskyrmion magnet GdRu2Si2
Y. Yasui, C. J. Butler, N. D. Khanh, S. Hayami, T. Nomoto, T. Hanaguri, Y. Motome, R. Arita,
T.-h. Arima, Y. Tokura, and S. Seki Nat. Commun. 11, 5925 (2020).
DOI:10.1038/s41467-020-19751-4

10. NQR and NMR spectra in odd-parity multipole material CeCoSi
M. Yatsushiro and S. Hayami Phys. Rev. B 102, 195147 (2020).
DOI:10.1103/PhysRevB.102.195147
11. Square skyrmion crystal in centrosymmetric itinerant magnets
S. Hayami and Y. Motome, Phys. Rev. B 103, 0244439 (2021).
DOI:10.1103/PhysRevB.103.024439
12. Noncoplanar multiple-Q spin textures by itinerant frustration: Eﬀects of single-ion anisotropy andbond-dependent anisotropy
S. Hayami and Y. Motome, Phys. Rev. B 103, 054422 (2021).
DOI:10.1103/PhysRevB.103.054422
13. Modeling a nanometric skyrmion lattice using anisotropic exchange interactions in a centrosymmetric host
M. Hirschberger, S. Hayami, and Y. Tokura New J. Phys. 23, 023039 (2021).
DOI:10.1088/1367-2630/abdef9
14. Spin-texture-driven electrical transport in multi-Q antiferromagnets
S. Seo, S. Hayami, Y. Su, S. M. Thomas, F. Ronning, E. D. Bauer, J. D. Thompson, S.-Z. Lin
and P. F. S. Rosa Commun. Phys. 4, 58 (2021).
DOI:10.1038/s42005-021-00558-8

HIDA, Kazuo [ B class; 500 (B), 150 (C) ] (300)— Numerical Study of One Dimensional Frustrated Quantum Spin Systems
1. Inﬁnite Series of Ferrimagnetic Phases Emergent from the Gapless Spin Liquid Phase of Mixed
Diamond Chains
K. Hida, arXiv:2102.02116, J. Phys. Soc. Jpn. in press.

HIGUCHI, Yuji [ C class; 5400 (B), 850 (C) ] (242)— Large deformation process of amphiphilic molecular aggregate— Self-assemble process of amphiphilic molecules by coarse-grained molecular dynamics simulation
1. Coarse-grained molecular dynamics simulations of void generation and growth processes in thefracture of the lamellar structure of polyethylene
Y. Higuchi, Phys. Rev. E 103, 042502 (2021).
DOI:10.1103/PhysRevE.103.042502

357

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied
by Molecular Dynamics Simulations
Y. Higuchi, Y. Asano, T. Kuwahara, and M. Hishida, Langmuir 37, 5329 (2021).
DOI:10.1021/acs.langmuir.1c00417

3.

高分子材料の破壊に関する粗視化シミュレーション
樋口祐次, 分子シミュレーション学会誌「アンサンブル」 22, 216-221 (2020).

HINUMA, Yoyo [ B class; 800 (B), 0 (C) ] (168, 169)
— Calculation of multication oxide surface properties for catalyst informatics— Search of accessible surfaces for catalyst informatics
1. Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support
Yoyo Hinuma, Takashi Toyao, Nobutsugu Hamamoto, Motoshi Takao, Ken-ichi Shimizu, andTakashi Kamachi, J. Phys. Chem. C 2020, 124, 27621
a
2. Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of beta-Ga2O3 andtheta-Al2O3
Yoyo Hinuma, Takashi Kamachi, Nobutsugu Hamamoto, Motoshi Takao, Takashi Toyao, and
Ken-ichi Shimizu, J. Phys. Chem. C 2020, 124, 10509
a
HIRATSUKA, Masaki [ B class; 400 (B), 100 (C) ] ()— Estimation of Infrared and Raman spectra using ab initio calculation and machine learning
HIYAMA, Miyabi [ B class; 500 (B), 50 (C) ] (308)— Theoretical analysis for photo absorption- and emission spectra for ﬁreﬂy bioluminescence related
molecules— Theoretical study for caged compound and its conjugate acid/bases
1. Theoretical Study of the Wavelength Selection for the photocleavage of Coumarin-caged Dluciferin
J. Usukura, M. Hiyama, M. Kurata, Y. Hazama, X-P. Qiu, F. M. Winnik, H. Akiyama, and N.
Koga, Photochem. Photobiol. (2020) 96, 805-814
2.

Quantum-Mechanical Hydration Plays Critical Role in the Stability of Fireﬂy Oxyluciferin Isomers: State-of-the-art Calculations of the Excited States
Y. Noguchi, M. Hiyama, M. Shiga, H. Akiyama, O. Sugino, J. Chem. Phys. (2020) 153, 201103

HORI, Yuta [ B,C class; 3700 (B), 0 (C) ] (98)— The analysis of the hydrogen-bonding structures in proton-conduction organic crystals— The analysis of the local structures and molecular dynamics in proton-conduction acid-base composites
HOSHI, Takeo [ C class; 4600 (B), 850 (C) ] (82, 346)
— Fusion of computational material science and data-driven science with massively parallel computation— Fusion of computational material science and data-driven science with parallel computation
1. Development of data-analysis software for total-reﬂection high-energy positron diﬀraction (TRHEPD)
K. Tanaka, T. Hoshi, I. Mochizuki, T. Hanada, A. Ichimiya, T. Hyodo, Acta. Phys. Pol. A
137, 188-192 (2020).
2.

Two-stage data-analysis method for total-reﬂection high-energy positron diﬀraction (TRHEPD)
K. Tanaka, I. Mochizuki, T. Hanada, A. Ichimiya, T. Hyodo, T. Hoshi, JJAP Conf. Series, inpress; Preprint: https://arxiv.org/abs/2002.12165

358

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

Revisiting the Charge-Transfer States at Pentacene/C60 Interfaces with the GW/Bethe–Salpeter
Equation Approach
Takatoshi Fujita, Yoshifumi Noguchi, Takeo Hoshi, Materials 13, 2728/1-15 (2020).

4.

An a posteriori veriﬁcation method for generalized Hermitian eigenvalue problems in large-scale
electronic state calculations
Takeo Hoshi, Takeshi Ogita, Katsuhisa Ozaki, Takeshi Terao J. Comp. Appl. Math. 376,
112830/1-13 (2020).

5.

Recent progress in large-scale electronic state calculations and data-driven sciences
Takeo Hoshi and Satoshi Ito Chap. 14 of Handbook of Silicon Based MEMS Materials andTechnologies 3rd Ed., Elsevier (2020).

6.

Data-driven sensitivity analysis in a total-reﬂection√√high-energy positron diﬀraction (TRHEPD)
experiment of the Si4O5N3 / 6H-SiC (0001)-( 3 × 3) R30◦
Takeo Hoshi, Daishiro Sakata, Shotaro Oie, Izumi Mochizuki, Satoru Tanaka, Toshio Hyodo, Koji
Hukushima: Submitted; Preprint:https://arxiv.org/abs/2103.04875

HOTTA, Chisa [ C class; 800 (B), 800 (C) ] (210)— Exploring chage glass phase in two-dimensional lattice models
HOTTA, Takashi [ C class; 2400 (B), 0 (C) ] (207)— Research of Quantum Critical Points Emerging between Two-Channel Kondo and Fermi-Liquid States
1. Two-Channel Kondo Eﬀect Emerging from Np and Pu Ions
Dai Matsui and Takashi Hotta, JPS Conf. Proc. 30, 011125 (2020).
DOI:10.7566/JPSCP.30.011125
2.

Quantum Critical Point between Two-Channel Kondo and Fermi-Liquid Phases
Takashi Hotta, J. Phys. Soc. Jpn. 89, 114706 (2020).
DOI:10.7566/JPSJ.89.114706

HU, Shiqian [ C class; 3000 (B), 400 (C) ] (109)— Study of Phonon Thermal Conduction in Two-dimensional (2D) Composite Materials— Two-Path Phonon-Interference Resonance Induces a Stop-Band in Silicon Crystal Matrix by Embedded Nanoparticles Array
HUKUSHIMA, Koji [ C class; 4600 (B), 0 (C) ] (258, 259)
— Parallel Bayesian computation in material science— Tensor renormalization-group study of spin glasses
1. Replica Exchange Particle-Gibbs Method with Ancestor Sampling
Hiroaki Inoue, Koji Hukushima and Toshiaki Omori J. Phys. Soc. Jpn. 89, (2020) 104801
2.

Lattice Glass Model in Three Spatial Dimensions
Yoshihiko Nishikawa and Koji Hukushima Phys. Rev. Lett. 125, (2020) 065501

3.

Data-driven determination of the spin Hamiltonian parameters and their uncertainties: The caseof the zigzag-chain compound KCu4P3O12
Ryo Tamura, Koji Hukushima, Akira Matsuo, Koichi Kindo, and Masashi Hase Phys. Rev. B
101, (2020) 224435

4.

Maximum Separated Distribution with High Interpretability Found Using an Exhaustive Search
Method –Application to Magnetocrystalline Anisotropy of Fe/Co Films–

359

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Hiori Kino, Kohji Nakamura, Koji Hukushima, Takashi Miyake, and Dam Hieu Chi J. Phys. Soc.
Jpn. 89, 064802 (2020).

IDO, Kota [ C class; 6000 (B), 900 (C) ] (201)— Numerical analyses on quantum spin liquids in strongly correlated electron systems— Spin dynamical structure factor in extended Kitaev model
IIDA, Tsutomu [ B class; 500 (B), 100 (C) ] (173)— A theoretical study on the eﬀect of impurity doping on the thermoelectric performance of environmental friendly silicide SrSi2
1. Re-evaluation of the electronic structure and thermoelectric properties of narrow-gap semiconducting α-SrSi2: A complementary experimental and ﬁrst-principles hybrid-functional approach
Daishi Shiojiri, Tsutomu Iida, Tomoyuki Kadono, Masato Yamaguchi, Takuya Kodama, Seiya
Yamaguchi, Shinta Takahashi, Yuki Kayama, Kota Hiratsuka, Motoharu Imai, Naomi Hirayama,
and Yoji Imai, J. Appl. Phys. 129(11), 115101 (2021).
DOI:10.1063/5.0041670

IKEDA, Hiroaki [ B class; 700 (B), 150 (C) ] ()— Multipole orders and superconductivity in strongly correlated electron systems
IKUHARA, Yuichi [ C class; 2800 (B), 0 (C) ] (118, 119)— Analysis of hetero-interface by ab-initio molecular dynamics simulations— Study of atomic structure and segregation behavior in oxide interface
1. Atomistic origin of high-concentration Ce3+ in {100}-faceted Cr-substituted CeO2 nanocrystals
X. Hao, A. Yoko, K. Inoue, Y. Xu, M. Saito, C. Chen, G. Seong, T. Tomai, S. Takami, A.L.
Shluger, B. Xu, T. Adschiri, and Y. Ikuhara, Acta Mater. 203, 116473 (2021).
DOI:10.1016/j.actamat.2020.11.015

IMADA, Masatoshi [ E class; 29000 (B), 4600 (C) ] (184)— Exhaustive Studies on High Temperature Superconductors by Highly Accurate ab initio Scheme forStrongly Correlated Electron Systems— Machine learning analyses on quasi-particle interference data of cuprate high-temperature superconductors
1. Single-Particle Spectral Function Formulated and Calculated by Variational Monte Carlo Methodwith Application to d-Wave Superconducting State
Maxime Charlebois and Masatoshi Imada, Phys. Rev. X 10 (2020) 041023.
2.

Charge dynamics of correlated electrons: Variational description with inclusion of composite
fermions
Kota Ido, Masatoshi Imada, Takahiro Misawa, Phys. Rev. B 101 (2020) 075124.

3.

Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor
Takahiro Ohgoe, Motoaki Hirayama, Takahiro Misawa, Kota Ido, Youhei Yamaji, Masatoshi
Imada, Phys. Rev. B 101 (2020) 045124.

INAOKA, Takeshi [ B class; 700 (B), 150 (C) ] (163)— Search and realization of novel electronic properties of solid surfaces and interfaces and of small
particles
1. Identiﬁcation of surface states formed above the substrate bands of the Ni(110)-(2x1)O surface
T. Inaoka and Y. Uehara, to be submitted.

360

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoISHIBASHI, Shoji [ C class; 800 (B), 0 (C) ] (167)— Prediction of properties of organic ferroelectrics and piezoelectrics by ﬁrst-principles calculation
1. Metaelectric multiphase transitions in a highly polarizable molecular crystal
S. Horiuchi, S. Ishibashi, R. Haruki, R. Kumai, S. Inada, and S. Aoyagi Chem. Sci. 11, 6183
(2020).
DOI:10.1039/d0sc01687j

ISHIDA, Kunio [ B class; 1100 (B), 200 (C) ] (275)— Dynamics of phonon entanglement creation between remote electron-phonon systems
1. Coherent control of nonadiabatic dynamics of electron-phonon systems by quantized light ﬁeld
Kunio Ishida Progress in Ultrafast Intense Laser Science XV, 121-132, (2020).
DOI:10.1007/978-3-030-47098-2 62.

Two-step dynamics of photoinduced phonon entanglement generation between remote electronphonon systems
Kunio Ishida and Hiroaki Matsueda arXiv: 2005.14615.

ISHIHARA, Sumio [ B class; 800 (B), 0 (C) ] ()— Inhomogeneous eﬀect in light induced nonequilibrium state— Numerical study of nonequilibrium dynamics in correlated electron systems
ISHII, Fumiyuki [ C class; 6000 (B), 1100 (C) ] ()— First-Principles Calculations of Two-Dimensional Materials and Surface Alloys— First-principles calculation of anomalous Hall coeﬃcient in metallic ferromagnet by using Berry phaseapproach
ISOBE, Masaharu [ B class; 400 (B), 0 (C) ] (315)— Nonequilibrium phase transition and slow dynamics in the dense hard sphere systems
1. Direct Evidence of Void-Induced Structural Relaxations in Colloidal Glass Formers
C.-T. Yip, M. Isobe, C.-H. Chan, S. Ren, K.-P. Wong, Q. Huo, C.-S. Lee, Y.-H. Tsang, Y. Han,
and C.-H. Lam, Phys. Rev. Lett. 125, 258001 (2020).
DOI:10.1103/PhysRevLett.125.258001
2.

Non-equilibrium response and equilibration in hard disk systems
D. Mugita and M. Isobe, EPJ Web Conferences, in press.

IWASA, Takeshi [ C class; 2800 (B), 550 (C) ] (111)— Development and applications of ﬁrst principles methods for light-matter interactions beyond thedipole approximation
1. Theoretical method for near-ﬁeld Raman spectroscopy with multipolar Hamiltonian and real-timeTDDFT: Application to on- and oﬀ-resonance tip-enhanced Raman spectroscopy
M. Takenaka, T. Taketsugu, T. Iwasa, J. Chem. Phys. 154, (2021) 024104.
DOI:10.1063/5.0034933

JESCHKE, Harald [ C class; 4400 (B), 0 (C) ] ()— Sr and Ag doped Bi2 Se3 under pressure— Theory for Superconductivity in quasi-one-dimensional Cr-based pnictides
JOUTSUKA, Tatsuya [ B class; 1300 (B), 0 (C) ] (143, 144)
— Theoretical Analysis of Photocatalytic Reaction Mechanism at Titanium Dioxide Interfaces361

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo— Ab Initio Calculation of High-Rate Deposition of Metal Film by Low-Pressure Chemical Vapor Deposition— Ab Initio Calculation of High-Rate Deposition of Metal Films by Low-Pressure Chemical Vapor Deposition
1. Low-pressure chemical vapor deposition of Cu on Ru using CuI as precursor
T. Nishikawa, K. Horiuchi, T. Joutsuka, S. Yamauchi J. Cryst. Growth 549 (2020) 125849.
2.

Constrained Density Functional Theory Molecular Dynamics Simulation of Deprotonation in
Aqueous Silicic Acid
T. Joutsuka, K. Ando, J. Phys. Chem. B 124 (2020) 8323.

3.

Facet Dependence of Photocatalytic Activity in Anatase TiO2 : Combined Experimental and DFT
Study
T. Joutsuka, H. Yoshinari, S. Yamauchi, Bull. Chem. Soc. Jpn. 94 (2021) 106.

KADOWAKI, Hiroaki [ B class; 800 (B), 50 (C) ] ()— Exact diagonalization and TPQ of quantum pyrochlore model— Exact diagonalization of quantum pyrochlore model
KAGESHIMA, Hiroyuki [ B class; 800 (B), 0 (C) ] (166)— Study on structural elementary excitations at semiconductor surfaces and interfaces
1. First-principles study of strain eﬀect on oxygen vacancy in silicon oxide
K. Yata and H. Kageshima, Jpn. J. Appl. Phys. 60 (2020) 035504/1-6.

KANEKO, Ryui [ B class; 500 (B), 50 (C) ] (306)— tensor-network study of phase transitions in large spin systems
1. Continuous phase transition between Néel and valence bond solid phases in a J-Q-like spin laddersystemT. Ogino, R. Kaneko, S. Morita, S. Furukawa, and N. Kawashima, Phys. Rev. B 103, 085117(2021)
DOI:10.1103/PhysRevB.103.085117
2.

Multiple magnetization plateaus induced by further neighbor interaction in an S = 1 two-leg
Heisenberg spin ladder
H. Kohshiro, R. Kaneko, S. Morita, and N. Kawashima, submitted to Phys. Rev. B
DOI:arXiv:2102.07473

3.

Reentrance of the disordered phase in the antiferromagnetic Ising model on a square lattice withlongitudinal and transverse magnetic ﬁelds
R. Kaneko, Y. Douda, S. Goto, and I. Danshita, submitted to J. Phys. Soc. Jpn.
DOI:arXiv:2103.12364

KARIYADO, Toshikaze [ B class; 600 (B), 50 (C) ] (299)— Study of superstructure induced novel phenomena: stacking of atomically thin materials— Superstructure based band engineering and its application
1. Giant orbital diamagnetism of three-dimensional Dirac electrons in Sr3 PbO antiperovskite
S. Suetsugu, K. Kitagawa, T. Kariyado, A. W. Rost, J. Nuss, C. Mühle, M. Ogata, and H. Takagi,
Phys. Rev. B 103, 115117 (2021).
DOI:10.1103/PhysRevB.103.115117
2.

Selective branching and converting of topological modes
T. Kariyado and R.-J. Slager, submitted to Phys. Rev. Research362

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoKASAMATSU, Shusuke [ C class; 5400 (B), 900 (C) ] (16)— Analysis of disordered materials using a combination of ﬁrst-principles calculations statistical physics
and machine learning— Thermodynamic analysis of charge-storing interfaces based on direct coupling of statistical physics
and ﬁrst-principles calculation
1. Dopant arrangements in Y-doped BaZrO3 under processing conditions and their impact on proton
conduction: a large-scale ﬁrst-principles thermodynamics study
Shusuke Kasamatsu, Osamu Sugino, Takafumi Ogawa, and Akihide Kuwabara, J. Mater. Chem.
A 8, 12674-12686 (2020).
DOI:10.1039/D0TA01741H
2.

Theoretical study on proton diﬀusivity in Y-doped BaZrO3 with realistic dopant conﬁgurations
Takeo Fujii, Kazuaki Toyoura, Tetsuya Uda, and Shusuke Kasamatsu, Phys. Chem. Chem.
Phys. 23, 5908-5918 (2021).
DOI:10.1039/D0CP06035F

3.

Monte Carlo Sampling of Conﬁguration Disorder in Crystalline Materials
Shusuke Kasamatsu, The Brain & Neural Networks 28, 12-19 (2021).
DOI:10.3902/jnns.28.12

KATO, Takeo [ B class; 900 (B), 100 (C) ] (283)— Numerical Study of Adiabatic Charge Pumping through Kondo Quantum Dots
— Theory of Adiabatic Pumping in Mesoscopic Devices
1. Transmission of waves through a pinned elastic medium
T. Yamamoto, L. I. Glazman, and M. Houzet, Phys. Rev. B 103, 224211 (2021).
DOI:10.1103/PhysRevB.103.224211

KATO, Yusuke [ C class; 5800 (B), 400 (C) ] (243)— Dynamics of Kitaev spin liquid via functional renormalization group method— Functional renormalization group approach for dynamics of Kitaev-Heisenberg model
KAWAKAMI, Norio [ C class; 9200 (B), 1350 (C) ] (191)— Magnetism topological phase formation and transport phenomena in strongly correlated systems— Study of phase formation and transport phenomena in strongly correlated quantum systems
1. Spin-caloritronic transport in hexagonal graphene nanoﬂakes
Thi. Thu Phung, Robert Peters, Andreas Honecker, Guy Trambly de Laissardiere, and Javad
Vahedi, Phys. Rev. B 102 (2020) 035160.
2.

Equivalence of the eﬀective non-hermitian Hamiltonians in the context of open quantum systems
and strongly-correlated electron systems
Yoshihiro Michishita and Robert Peters, Phys. Rev. Lett. 124 (2020) 196401.

3.

Exceptional band touching for strongly correlated systems in equilibrium
Tsuneya Yoshida, Robert Peters, Norio Kawakami, and Yasuhiro Hatsugai, Prog. Theor. Exp.
Phys. (2020) 12A109

4.

Exceptional points in the one-dimensional Hubbard model
Roman Rausch, Robert Peters and Tsuneya Yoshida, New J. Phys. 23 (2021) 013011.

5.

Edge magnetic properties of black phosphorene nanoribbons
Javad Vahedi and Robert Peters, Phys. Rev. B 103 (2021) 075108.

363

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

6.

Minimal model of many-body localization
F. Monteiro, T. Micklitz, Masaki Tezuka, and Alexander Altland, Phys. Rev. Research 3 (2021)
013023.

KAWAKATSU, Toshihiro [ C class; 6800 (B), 0 (C) ] (237)— Analyses on complex ﬂuids using multiscale simulation platform— Fluid-elastomer hybrid simulations using multiscale simulation platform
KAWAMURA, Hikaru [ C class; 6400 (B), 0 (C) ] (241)— Novel order in frustrated magnets
1. Monte Carlo studies of the spin-chirality decoupling in the three-dimensional Heisenberg spin glass
T. Ogawa, K. Uematsu and H. Kawamura, Phys. Rev. B 101, 014434/1-16 (2020).
DOI:10.1103/PhysRevB.101.014434
2.

Spin Current as a Probe of the Z2-Vortex Topological Transition in the Classical Heisenberg
Antiferromagnet on the Triangular Lattice
K. Aoyama and H. Kawamura, Phys. Rev. Letters 124, 047202/1-6 (2020).
DOI:10.1103/PhysRevLett.124.047202

3.

Hedgehog-lattice spin texture in classical Heisenberg antiferromagnets on the breathing pyrochlore
lattice
K. Aoyama and H. Kawamura, Phys. Rev. B 131, 014406/1-15 (2021).
DOI:10.1103/PhysRevB.103.014406

KAWAMURA, Takahiro [ C class; 600 (B), 350 (C) ] (158)— First-principles analysis of melt structure and property in Na ﬂux GaN growth
1. Activation free energies for formation and dissociation of N–N, C–C, and C–H bonds in a Na–Ga
melt
T. Kawamura, M. Imanishi, M. Yoshimura, Y. Mori, and Y. Morikawa Comp. Mater. Sci. 194,110366 (2021).
DOI:10.1016/j.commatsci.2021.110366

KAWASHIMA, Naoki [ E class; 24500 (B), 3950 (C) ] (221)— Tensor-network study of Kitaev models
1. DSQSS: Discrete Space Quantum Systems Solver,
Yuichi Motoyama, Kazuyoshi Yoshimi, Akiko Masaki-Kato, Takeo Kato, Naoki Kawashima, Computational Physics Communications 264, 107944 (2021)
DOI:10.1016/j.cpc.2021.107944
2.

Multiple magnetization plateaus induced by further neighbor interaction in an S=1 two-leg Heisenberg spin ladder
Hidehiko Kohshiro, Ryui Kaneko, Satoshi Morita, Naoki Kawashima, arXiv:2102.07473

3.

Generating Function for Tensor Network Diagrammatic Summation
Wei-Lin Tu, Huan-Kuang Wu, Norbert Schuch, Naoki Kawashima, Ji-Yao Chen, arXiv:2101.03935

4.

Continuous phase transition between Néel and valence bond solid phases in a J-Q-like spin laddersystem
Takuhiro Ogino, Ryui Kaneko, Satoshi Morita, Shunsuke Furukawa, Naoki Kawashima, Phys.
Rev. B 103, 085117 (2021)
DOI:10.1103/PhysRevB.103.085117

364

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.

Data Assimilation Method for Experimental and First-Principles Data: Finite-Temperature Magnetization of (Nd,Pr,La,Ce)2 (Fe,Co,Ni)14 B
Yosuke Harashima, Keiichi Tamai, Shotaro Doi, Munehisa Matsumoto, Hisazumi Akai, Naoki
Kawashima, Masaaki Ito, Noritsugu Sakuma, Akira Kato, Tetsuya Shoji, and Takashi Miyake,Physical Review Materials 5, 013806 (2021)
DOI:10.1103/PhysRevMaterials.5.013806

6.

Thermal Hall Eﬀects of Spins and Phonons in Kagome Antiferromagnet Cd-Kapellasite
Masatoshi Akazawa, Masaaki Shimozawa, Shunichiro Kittaka, Toshiro Sakakibara, Ryutaro Okuma,
Zenji Hiroi, Hyun-Yong Lee, Naoki Kawashima, Jung Hoon Han and Minoru Yamashita, PhysicalReview X 10, 041059 (2020)
DOI:10.1103/PhysRevX.10.041059

7.

Global optimization of tensor renormalization group using the corner transfer matrix
Satoshi Morita and Naoki Kawashima, Physical Review B 103, 045131 (2020)
DOI:10.1103/PhysRevB.103.045131

8.

Construction of variational matrix product states for the Heisenberg spin-1 chain
Jintae Kim, Minsoo Kim, Naoki Kawashima, Jung Hoon Han and Hyun-Yong Lee, Phys. Rev.
B 102, 085117 (2020)
DOI:10.1103/PhysRevB.102.085117

9.

Kω–Open-sourcelibraryfortheshiftedKrylovsubspacemethodoftheform(zI–H)x=b
Takeo Hoshi, Mitsuaki Kawamura, Kazuyoshi Yoshimi, Yuichi Motoyama, Takahiro Misawa,
Youhei Yamaji, Synge Todo, Naoki Kawashima, Tomohiro Sogabea Computer Physics Communications 258, 107536 (2020)
DOI:10.1016/j.cpc.2020.107536

10. Tensor network wave function of S=1 Kitaev spin liquids
Hyun-Yong Lee, Naoki Kawashima and Yong Baek Kim, Phys. Rev. Res. 2 033318 (2020)
DOI:10.1103/PhysRevResearch.2.033318
11. Boundary conformal spectrum and surface critical behavior of classical spin systems:A tensor
network renormalization study
Shumpei Iino, Satoshi Morita, and Naoki Kawashima, Phys. Rev. B 101, 155418 (2020)
DOI:10.1103/PhysRevB.101.155418
12. Magnetic ﬁeld induced quantum phases in a tensor network study of Kitaev magnets
Hyun-Yong Lee, Ryui Kaneko, Li Ern Chern, Tsuyoshi Okubo, Youhei Yamaji, Naoki Kawashima,
and Yong Baek Kim, Nature Communications 11, 1639 (2020)
DOI:10.1038/s41467-020-15320-x
13. Tensor-Ring Decomposition with Index-Splitting
Hyun-Yong Lee, and Naoki Kawashima, J. Phys. Soc. Jpn. 89, 054003 (2020)
DOI:10.7566/JPSJ.89.054003

KITA, Takafumi [ C class; 600 (B), 200 (C) ] (287)— Magnetic ﬁeld dependence of the thermal Hall eﬀect based on the augmented quasiclassical equations
1. Drastic enhancement of the thermal Hall angle in a d-wave superconductor
H. Ueki, H. Morita, M. Ohuchi, and T. Kita, Phys. Rev. B 101, 184518 (2020).
DOI:10.1103/PhysRevB.101.184518
2.

Zero-Field Surface Charge Due to the Gap Suppression in d-Wave Superconductors

365

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

E. S. Joshua, H. Ueki, W. Kohno, and T. Kita
J. Phys. Soc. Jpn. 89, 104702 (2020).
DOI:10.7566/JPSJ.89.104702
3.

Charging in the Abrikosov lattice of type-II superconductors
M. Ohuchi, H. Ueki, and T. Kita, submitted to Phys. Rev. B

KITAO, Akio [ C class; 8000 (B), 0 (C) ] (234)— Eﬃcient sampling simulation of the soft modes signiﬁcantly contribute to protein properties
1. Regulation of caveolae through cholesterol-depletion-dependent tubulation mediated by PACSIN2.
A. Gusmira, K. Takemura, S.Y. Lee, T. Inaba, K. Hanawa-Suetsugu, K. Oono-Yakura, K. Yasuhara, A. Kitao and S. Suetsugu, J Cell Sci 133 (2020) jcs246785.
2.

Edge expansion parallel cascade selection molecular dynamics simulation for investigating largeamplitude collective motions of proteins.
D.P. Tran and A Kitao, J. Chem. Phys. 152 (2020) 225101.

3.

Kinetic selection and relaxation of the Intrinsically Disordered Region of a Protein upon Binding.
K. Takaba, D.P. Tran and A. Kitao, J. Chem. Theory Comput. 16 (2020) 2835.

4.

An Eﬃcient Timer and Sizer of Biomacromolecular Motions.
J. Chan, K. Takemura, H.R. Lin, K.C. Chang, Y.Y. Chang, Y. Joti, A. Kitao and L.W. Yang,
Structure 28 (2020) 259.

5.

High pressure inhibits signaling protein binding to the ﬂagellar motor and bacterial chemotaxis
through enhanced hydration.
H. Hata, Y. Nishihara, M. Nishiyama, Y. Sowa, I. Kawagishi, A. Kitao, Sci. Rep. 10 (2020)
2351.

6.

Molecular dynamics simulation of proteins under high pressure: Structure, function and thermodynamics.
H. Hata, M. Nishiyama, A. Kitao, Biochimica et Biophysica Acta 1864 (2020) 129395.

KOBAYASHI, Akito [ B class; 1000 (B), 150 (C) ] (211)— Hidden Order in Low Temperature Phase of Organic Dirac Electron System α-(BETS)2 I3— Hidden Ordered State in Organic Dirac Electron System α − (BET S)2 I3
1. Possible spin-density wave on Fermi arc of edge state in single-component molecular conductors[Pt(dmdt)2] and [Ni(dmdt)2]
T. Kawamura, B. Zhou, Akiko Kobayashi, Akito Kobayashi accepted to J. Phys. Soc. Jpn.
(2021/03/30)
2.

Interacting chiral electrons at the 2D Dirac points: a review
M. Hirata, A. Kobayashi, C. Berthier and K. Kanoda Rep. Prog. Phys. 84 036502 (2021)
DOI:10.1088/1361-6633/abc17c

3.

Transport properties of the organic Dirac electron system α-(BEDT-TSeF)2 I3
D. Ohki, K. Yoshimi, and A. Kobayashi Phys. Rev. B 102, 235116 (2020)
DOI:10.1103/PhysRevB.102.235116

4.

Chiral excitonic instability of two-dimensional tilted Dirac cones
D. Ohki, M. Hirata, T. Tani, Kazushi K., and A. Kobayashi Phys. Rev. Research 2, 033479(2020)
DOI:10.1103/PhysRevResearch.2.033479

366

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.

Tight-binding model and electronic property of Dirac nodal line in single-component molecular
conductor [Pt(dmdt)2 ]T. Kawamura, D. Ohki, B. Zhou, Akiko Kobayashi, Akito Kobayashi J. Phys. Soc. Jpn. 89,
074704 (2020)
DOI:10.7566/JPSJ.89.074704

6.

Eﬀect of Coulomb interactions on the Seebeck coeﬃcient of the organic Dirac electron system
α-(BEDT-TTF)2 I3
D. Ohki, Y. Omori, A. Kobayashi Phys. Rev. B 101, 245201 (2020)
DOI:10.1103/PhysRevB.101.245201

KOBAYASHI, Katsuyoshi [ B class; 700 (B), 100 (C) ] (165)— Theoretical study on electronic properties of new nanoscale surfaces and interfaces
1. Method of forming time-reversed LEED states from repeated-slab calculations
K. Kobayashi, J. Phys.: Condens. Matter 32 (2020) 495002.
DOI:10.1088/1361-648X/abb444

KOBAYASHI, Nobuhiko [ C class; 3800 (B), 600 (C) ] (96)— First-principles study of quantum transport in nanostructures
1. SAKE: ﬁrst-principles electron transport calculation code
H. Takaki, N. Kobayashi, and K. Hirose, J. Phys.: Condens. Matter 32 (2020) 325901.
2.

Charge mobility calculation of organic semiconductors without use of experimental single-crystal
data
H. Ishii, S. Obata, N. Niitsu, S. Watanabe, H. Goto, K. Hirose, N. Kobayashi, T. Okamoto, and
J. Takeya, Sci Rep 10, 2524 (2020)

KOBAYASHI, Riki [ B class; 500 (B), 0 (C) ] ()— Screening of substitutable element in van der Waals coupling rare-earth compounds— Screening of substitutable non-magnetic element in rare-earth inter-metallic compounds II
KOGA, Akihisa [ C class; 4200 (B), 600 (C) ] (251)— Numerical analysis for nonequilibrium dynamics in electronic systems on quasicrystals— Study of new ordered phase and nonequilibrium phenomena in quasicrystals
1. Majorana-mediated spin transport in Kitaev quantum spin liquids
T. Minakawa, Y. Murakami, A. Koga and J. Nasu, Phys. Rev. Lett. 125, 047204 (2020).
2.

Superlattice structure in the antiferromagnetically ordered state in the Hubbard model on the
Ammann-Beenker tiling
A. Koga, Phys. Rev. B 102, 115125 (2020).

3.

Antiferromagnetically ordered state in the half-ﬁlled Hubbard model on the Socolar dodecagonaltilingA. Koga, Mater. Trans. 62, 360-366 (2021).

4.

Majorana correlations in the Kitaev model with ordered-ﬂux structure
A. Koga, Y. Murakami, and J. Nasu, submitted to PRB.

KOMATSU, Hisato [ B class; 400 (B), 100 (C) ] (312)— Magnetic structures under the non-equilibrium state of the magnetic thin ﬁlms with the dipolar in-367

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

teraction
KOMATSU, Yu [ C class; 6200 (B), 900 (C) ] (70)— Thermodynamic properties of icy materials in the interior of planets and satelites
KOU, Sonju [ B class; 500 (B), 0 (C) ] ()— Development of Seebeck coeﬃcient calculation method in the framework of density functional theory
and linear response theory
KOURA, Akihide [ C class; 2600 (B), 400 (C) ] (115)— Ab initio molecular dynamics study on static structure of glass materials
1. Application of First-Principles-Based Artiﬁcial Neural Network Potentials to Multiscale-ShockDynamics Simulations on Solid Materials
M. Misawa, S. Fukushima, A. Koura, K. Shimamura, F. Shimojo, S. Tiwari, K. Nomura, R. K.
Kalia, A. Nakano, and P. Vashishta, J. Phys. Chem. Lett. 11, 4536 (2020).
DOI:10.1021/acs.jpclett.0c00637
2.

Molecular-Dynamics Study of Thermal Conductivity of Silver Chalcogenides
S. Fukushima, K. Shimamura, A. Koura, and F. Shimojo, Phys. Status Solidi B 257, 2000183(2020)
DOI:10.1002/pssb.202000183

3.

Computational and training requirements for interatomic potential based on artiﬁcial neural network for estimating low thermal conductivity of silver chalcogenides
K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo, J. Chem. Phys. 153,
234301 (2020)
DOI:10.1063/5.0027058

KUMAZOE, Hiroyuki [ C class; 400 (B), 50 (C) ] (314)— Establishment of new analysis method for extend X-ray absorption ﬁne structure with sparse modeling
KUNISADA, Yuji [ C class; 5600 (B), 0 (C) ] (80)
— Reduction of Rare Metals in Formic Acid Decomposition Catalysts and Oxygen Storage Materials
1. グラフェン担持 Pt サブナノクラスタの酸素還元反応活性長谷川瞬，國貞雄治，坂口紀史表面と真空 63 (2020) 413.
a DOI:10.1380/vss.63.413
2.

Single Pt Atoms on N-Doped Graphene: Atomic Structure and Local Electronic States
R. Sugimoto, Y. Segawa, A. Suzuta, Y. Kunisada, T. Uchida, K. Yamazaki, K. Gohara The
Journal of Physical Chemistry C 125 (2021) 2900.
DOI:10.1021/acs.jpcc.0c08811

KUROKI, Kazuhiko [ C class; 7200 (B), 1100 (C) ] (197)— Study on spin-ﬂuctuation-mediated superconductivity enhanced by interorbital interactions— Study on the enhanced superconductivity in cuprates with peculiar electronic structures
1. Many-variable variational Monte-Carlo study of superconductivity in two-band Hubbard models
with an incipient band
D. Kato and K. Kuroki, Phys. Rev. Research 2, 023156 (2020)
DOI:10.1103/PhysRevResearch.2.023156
2.

Superconducting mechanism for the cuprate Ba2 CuO3+δ based on a multiorbital Lieb latticemodel
K. Yamazaki, M. Ochi, D. Ogura, K. Kuroki, H. Eisaki, S. Uchida, and H. Aoki Phys. Rev.

368

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Research 2, 033356 (2020)
DOI:10.1103/PhysRevResearch.2.033356
3.

Designing nickelate superconductors with d8 conﬁguration exploiting mixed-anion strategy
N. Kitamine, M. Ochi, and K. Kuroki, Phys.Rev.Research 2, 042032 (2020)
DOI:10.1103/PhysRevResearch.2.042032

4.

Quantifying the stability of the anion ordering in SrVO2 H
M. Ochi and K. Kuroki, Phys.Rev.B 102, 134108 (2020)
DOI:10.1103/PhysRevB.102.134108

LIAO, YUXUAN [ C class; 4000 (B), 700 (C) ] (254, 256)
— Machine-learning-assisted Development of Giant Thermal-Property Database for Polymer Materials
1. Automated calculation system of physical properties with molecular dynamics simulation for polymer informatics
Yoshihiro Hayashi, Ruimin Ma, Yuxuan Liao, Tengfei Luo, Junichiro Shiomi, Ryo Yoshida,
Preparing for submitting.
2.

Akhiezer Mechanism Dominates Relaxation of Propagons in Amorphous at Room Temperature
Yuxuan Liao, Junichiro Shiomi, submitted to JAP

3.

Ultimate suppression of thermal transport in amorphous silicon nitride by phononic nanostructure
Naoki Tambo, Yuxuan Liao, Chun Zhou, Elizabeth Michiko Ashley, Kouhei Takahashi, Paul F
Nealey, Yasuyuki Naito, Junichiro Shiomi, Science Advances 6, eabc0075 (2020).

4.

Heat conduction below diﬀusive limit in amorphous superlattice structures
Yuxuan Liao, Sotaro Iwamoto, Michiko Sasaki, Masahiro Goto, Junichiro Shiomi, Nano Energy
84, 105903 (2021).

MAKINO, Takayuki [ B class; 1300 (B), 250 (C) ] (136)— Calculation of electronic states in strongly-electron-correlated antiferromagnetic oxides
1. Contactless measurement of electric ﬁeld with constant-DC-reﬂectivity photoreﬂectance method
E. Kobayashi et al. Solids
DOI:10.3390/solids2020008
2.

Temperature-induced localized exciton dynamics in mixed Lead-Tin based CH3NH3Pb1-xSnxI3
Perovskite materials
Md. Sherajul Islam et al. AIP Advances
DOI:10.1063/5.0007087

MASAGO, Akira [ B class; 400 (B), 0 (C) ] ()— First principles calculations of thermal dependence of conductivity and Seebeck coeﬃcient
MATSUKAWA, Hiroshi [ C class; 0 (B), 350 (C) ] ()— Physics of Friction
MATSUMOTO, Munehisa [ D,C class; 8100 (B), 1950 (C) ] (225, 226, 227)
— Optimal design of Ce-based magnetic compounds for rare-earth permanet magnets— Optimal design of magnetic materials via data integration between experiments and theory— Self-consistent analysis between ab initio data and experimental measurement results via extended
dynamical mean ﬁeld theory369

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

MATSUNAKA, Daisuke [ B class; 600 (B), 0 (C) ] (176)— First-principles Study of Defects of Magnesium Alloys
1. Defect nucleation from a pre-existing intrinsic I1 stacking fault in magnesium by molecular dynamics simulations
So Yoshikawa and Daisuke Matsunaka, Computational Materials Science, 179 (2020) 109644/1-5.

MATSUSHITA, Katsuyoshi [ C class; 0 (B), 350 (C) ] (318)— Construction of Response Theory for Motion of Crowding Cells— Many body eﬀects in the collective motion of crowding cells
1. Leader-guiding collective cell rotation
Katsuyoshi Matsushita, Sunsuke Yabunaka, Hidenori Hashimura, Hidekazu Kuwayama, Kouichi
Fujimoto, Proceedings of the Symposium on Traﬃc Flow and Self-Driven Particles 26, 38 (2020)2.

Adhesion-stabilizing long-distance transport of cells on tissue surface
K. Matsushita, Physical Review E 101, 052410 (2020)
DOI:10.1103/PhysRevE.101.052410

MATSUSHITA, Yu-ichiro [ C class; 8400 (B), 1300 (C) ] (58)
— Identiﬁcation of interface-state defects in power semiconductors: Approach from ab-initio calculations
1. Design and formation of SiC(0001)/SiO2 interfaces via Si deposition followed by low-temperatureoxidation and high-temperature nitridation
T. Kobayashi, T. Okuda, K. Tachiki, K. Ito, Y. Matsushita, and T. Kimoto, Applied Physics
Express 13, 091003 (2020).
DOI:10.35848/1882-0786/ababed
2.

Unraveling crystal symmetry and strain eﬀects on electronic band structures of SiC polytypes
Y. Kuroiwa, Y. Matsushita, and F. Oba, AIP Advances 10, 105014 (2020).
DOI:10.1063/5.0010512

3.

Implementation of quantum imaginary-time evolution method on NISQ devices: Nonlocal approximation
H. Nishi, T. Kosugi, and Y. Matsushita, npj quantum information in press.

4.

Linear-response functions of mol;ecules on a quantum computer: Charge and spin responses andoptical absorption
T. Kosugi, and Y. Matsushita, Physical Review Research 2, 033043 (2020).
DOI:10.1103/PhysRevResearch.2.033043

MINAMITANI, Emi [ C class; 3200 (B), 800 (C) ] ()— Ab-initio analysis of phonon and electron-phonon interaction
MISAWA, Masaaki [ B class; 900 (B), 0 (C) ] (161)— Molecular Dynamics Simulation on Plastic-Wave Propagation in Solid Materials Based on FirstPrinciples Calculation and Machine Learning— Molecular dynamics study on non-equilibrium processes using ﬁrst-principles calculation and machine
leaning
1. Application of First-Principles-Based Artiﬁcial Neural Network Potentials to Multiscale-ShockDynamics Simulations on Solid Materials
Masaaki Misawa, Shogo Fukushima, Akihide Koura, Kohei Shimamura, Fuyuki Shimojo, Subodh
Tiwari, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta, The Journal of
Physical Chemistry Letters 11, 4536 (2020).

370

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

First-Principles Study of Pressure-Induced Amorphization of Fe2SiO4 Fayalite
Masaaki Misawa and Fuyuki Shimojo, Physica Status Solidi B-Basic Solid State Physics 257
2000173 (2020).

MISAWA, Takahiro [ E class; 9000 (B), 2100 (C) ] (189)— Systematic analysis of ab initio low-energy eﬀective Hamiltonians for Pd(dmit)2 molecular conductors
1. Electronic correlation and geometrical frustration in molecular solids: A systematic ab initio studyof β ′ -X[Pd(dmit)2 ]2
T. Misawa, K. Yoshimi, and T. Tsumuraya, Phys. Rev. Research 2, 032072(R) (2020).
DOI:10.1103/PhysRevResearch.2.032072
2.

Asymmetric melting of a one-third plateau in kagome quantum antiferromagnets
T. Misawa, Y. Motoyama, and Y. Yamaji, Phys. Rev. B 102, 094419 (2020)
DOI:10.1103/PhysRevB.102.094419

3.

Kω – Open-source library for the shifted Krylov subspace method of the form (zI − H)x = b
Hoshi, Takeo and Kawamura, Mitsuaki and Yoshimi, Kazuyoshi and Motoyama, Yuichi and Misawa, Takahiro and Yamaji, Youhei and Todo, Synge and Kawashima, Naoki and Sogabe, Tomohiro, Computer Physics Communications 258, 107536 (2021)
DOI:10.1016/j.cpc.2020.107536

4.

RESPACK: An ab initio tool for derivation of eﬀective low-energy model of material
Nakamura, Kazuma and Yoshimoto, Yoshihide and Nomura, Yusuke and Tadano, Terumasa andKawamura, Mitsuaki and Kosugi, Taichi and Yoshimi, Kazuyoshi and Misawa, Takahiro andMotoyama, Yuichi, Computer Physics Communications 261, 107781 (2021)
DOI:10.1016/j.cpc.2020.107781

MIZUGUCHI, Tomoko [ C class; 0 (B), 150 (C) ] ()— DNA unwinding mechanism studied by steered molecular dynamics simulations
1. Icosahedral order in liquid and glassy phases of cyclohexane
T. Mizuguchi, S. Tatsumi and S. Fujiwara, Mol. Sim. /bf 46 721 (2020).
DOI:10.1080/08927022.2020.1757092

MIZUKAMI, Wataru [ C class; 1200 (B), 0 (C) ] (147, 149)
— First principles calculations of crystals with quantum classical hybrid algorithms— Noisy simulations of ﬁrst-principles calculations using quantum classical hybrid algorithms
1. Orbital optimized unitary coupled cluster theory for quantum computer
W. Mizukami, K. Mitarai, Y.O. Nakagawa, T. Yamamoto, T. Yan, and Y.-y. Ohnishi, Phys.
Rev. Research 2, 033421 (2020)
DOI:10.1103/PhysRevResearch.2.033421
2.

Variational Quantum Simulation for Periodic Materials
N. Yoshioka, Y.O. Nakagawa, Y.-y. Ohnishi, W. Mizukami, arXiv:2008.09492

3.

Neural-Network Quantum States for the Electronic Structure of Real Solids
N. Yoshioka, W. Mizukami, F. Nori, arXiv:2010.01358

MORIKAWA, Yoshitada [ C class; 7400 (B), 1200 (C) ] (61)— Quantum simulations on dynamical heterogeneous catalysts
1. Blue moon ensemble simulation of aquation free energy proﬁles applied to mono and bifunctional
platinum anticancer drugs

371

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

T. Hirakawa, D. R. Bowler, T. Miyazaki, Y. Morikawa, and L. A. Truﬂandier, J. Comput. Chem.
41, 1973 (2020).
DOI:10.1002/jcc.26367
2.

Identifying Atomic-Level Correlation Between Geometric and Electronic Structure at a MetalOrganic Interface
H. Koshida, H. Okuyama, S. Hatta, T. Aruga, Y. Hamamoto, I. Hamada, and Y. Morikawa, J.
Phys. Chem. C 124, 17696 (2020).
DOI:10.1021/acs.jpcc.0c04678

3.

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies
Y. Hamamoto, S. A. Wella, K. Inagaki, F. Abild-Pedersen, T. Bligaard, I. Hamada, and Y.
Morikawa, Phys. Rev. B 102, 075408 (2020).
DOI:10.1103/PhysRevB.102.075408

4.

Oxygen vacancy-induced insulator-metal transition in LaNiO3 thin ﬁlms
H. D. Nguyen, C. T. Bach, and Y. Morikawa, Phys. Rev. B 102, 165411 (2020).
DOI:10.1103/PhysRevB.102.165411

5.

Metal-Tip-Catalyzed Dehydrogenation of a Single Hydrocarbon Molecule
A. Shiotari, I. Hamada, T. Nakae, S. Mori, T. Okujima, H. Uno, H. Sakaguchi, Y. Hamamoto, Y.
Morikawa, and Y. Sugimoto, Nano Letters 20, 8339 (2020).
DOI:10.1021/acs.nanolett.0c03510

6.

Oxidative etching mechanism of diamond (100) surface
J. I. Enriquez, F. Muttaqien, M. Michiuchi, K. Inagaki, M. Geshi, I. Hamada, and Y. Morikawa
Carbon 174, 36-51 (2021).
DOI:10.1016/j.carbon.2020.11.057

7.

Density functional theory study on a nitrogen-rich carbon nitride material C3 N5 as photocatalyst
for CO2 reduction to C1 and C2 products
Y. Wang, T. N. Pham, Y. Tian, Y. Morikawa and L. Yan J. Colloid and Interface Science 585,
740 (2021).
DOI:10.1016/j.jcis.2020.10.054

8.

Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene:
a density functional theory study
A. C. F. Serraon, J. A. D. Del Rosario, P.-Y. A. Chuang, M. N. Chong, Y. Morikawa, A. A. B.
Padama, and J. D. Ocon RSC Advances 11, 6268, (2021).
DOI:10.1039/D0RA08115A

9.

Multi-scale Simulation of Equilibrium Step Fluctuations on Cu(111) Surface
H. H. Halim, S. E. M. Putra, F. Muttaqien, I. Hamada, K. Inagaki, Y. Hamamoto, and Y.
Morikawa, ACS Omega 6, 5183 (2021).
DOI:10.1021/acsomega.0c05064

10. Role of intermolecular interactions in the catalytic reaction of formic acid on Cu(111)
A. Shiotari, S. E. M. Putra, Y. Shiozawa, Y. Hamamoto, K. Inagaki, Y. Morikawa, Y. Sugimoto,J. Yoshinobu, and I. Hamada, Small, in press.
DOI:10.1002/smll.202008010
11. Activation free energies for formation and dissociation of N-N, C-C, and C-H bonds in a Na-Ga
melt
T. Kawamura, M. Imanishi, M. Yoshimura, Y. Mori, and Y. Morikawa Comput. Mater. Sci. 194,110366 (2021).

372

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1016/j.commatsci.2021.110366

MORITA, Satoshi [ B class; 1200 (B), 200 (C) ] (274)— Study of phase transitions and critical phenomena by tensor network methods— Study of phase transitions and critical phenomena by tensor renormalization group
1. Global optimization of tensor renormalization group using the corner transfer matrix
S. Morita, and N. Kawashima, Phys. Rev. B 103, 045131 (2021).
DOI:10.1103/PhysRevB.103.045131
2.

Continuous phase transition between Neel and valence bond solid phases in a J-Q-like spin laddersystemT. Ogino, R. Kaneko, S. Morita, S. Furukawa, and N. Kawashima, Phys. Rev. B 103, 085117(2021).
DOI:10.1103/PhysRevB.103.085117

MOTOME, Yukitoshi [ C class; 8800 (B), 1350 (C) ] (193)— Theoretical study of correlated electron systems with strong spin-orbit coupling
1. Magnetic hedgehog lattices in noncentrosymmetric metals
S. Okumura, S. Hayami, Y. Kato, and Y. Motome Phys. Rev. B 101, 144416 (2020).
DOI:10.1103/PhysRevB.101.144416
2.

Switching of band inversion and topological surface states by charge density wave
N. Mitsuishi, Y. Sugita, M. S. Bahramy, M. Kamitani, T. Sonobe, M. Sakano, T. Shimojima,
H. Takahashi, H. Sakai, K. Horiba, H. Kumigashira, K. Taguchi, K. Miyamoto, T. Okuda, S.
Ishiwata, Y. Motome, and K. Ishizaka Nat. Commun. 11, 2466 (2020).
DOI:10.1038/s41467-020-16290-w

3.

Antiferromagnet-Semiconductor Van Der Waals Heterostructures: Interlayer Interplay of Excitonwith Magnetic Ordering
M. Onga, Y. Sugita, T. Ideue, Y. Nakagawa, R. Suzuki, Y. Motome, and Y. Iwasa, Nano Lett.
20, 4625 (2020).
DOI:10.1021/acs.nanolett.0c01493

4.

Materials design of Kitaev spin liquids beyond the Jackeli-Khaliullin mechanism
Y. Motome, R. Sano, S.-H. Jang, Y. Sugita, and Y. Kato J. Phys: Condens. Matter 32, 404001(2020).
DOI:10.1088/1361-648X/ab8525

5.

Anomalous Hall eﬀect in κ-type organic antiferromagnets
M. Naka, S. Hayami, H. Kusunose, Y. Yanagi, Y. Motome, and H. Seo Phys. Rev. B 102, 075112(2020).
DOI:10.1103/PhysRevB.102.075112

6.

Thermodynamic classiﬁcation of three-dimensional Kitaev spin liquids
T. Eschmann, P. A. Mishchenko, K. O’Brien, T. A. Bojesen, Y. Kato, M. Hermanns, Y. Motome,
and S. Trebst Phys. Rev. B 102, 075125 (2020).
DOI:10.1103/PhysRevB.102.075125

7.

Thermodynamic and transport properties in disordered Kitaev models
J. Nasu and Y. Motome, Phys. Rev. B 102, 054437 (2020).
DOI:10.1103/PhysRevB.102.054437

8.

Channel-selective non-Fermi liquid behavior in the two-channel Kondo lattice model under a373

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

magnetic ﬁeld
K. Inui and Y. Motome, Phys. Rev. B 102, 155126 (2020).
DOI:10.1103/PhysRevB.102.155126
9.

Computational design of f-electron Kitaev magnets: Honeycomb and hyperhoneycomb compounds
A2 PrO3 (A= alkali metals)
S.-H. Jang, R. Sano, Y. Kato, and Y. Motome, Phys. Rev. Materials 4, 104420 (2020).
DOI:10.1103/PhysRevMaterials.4.104420

10. Imaging the coupling between itinerant electrons and localised moments in the centrosymmetricskyrmion magnet GdRu2 Si2
Y. Yasui, C. J. Butler, N. D. Khanh, S. Hayami, T. Nomoto, T. Hanaguri, Y. Motome, R. Arita,
T. Arima, Y. Tokura, and S. Seki Nat. Commun. 11, 5925 (2020).
DOI:10.1038/s41467-020-19751-4
11. Optical Hall response in spin-orbit coupled metals: Comparative study of magnetic cluster monopole,quadrupole, and toroidal orders
T. Sato, Y. Umimoto, Y. Sugita, Y. Kato, and Y. Motome Phys. Rev. B 103, 054416 (2021).
DOI:10.1103/PhysRevB.103.054416
12. Noncoplanar multiple-Q spin textures by itinerant frustration: Eﬀects of single-ion anisotropy andbond-dependent anisotropy
S. Hayami and Y. Motome, Phys. Rev. B 103, 054422 (2021).
DOI:10.1103/PhysRevB.103.054422
13. Phase transitions between helices, vortices, and hedgehogs driven by spatial anisotropy in chiralmagnets
K. Shimizu, S. Okumura, Y. Kato, and Y. Motome, Phys. Rev. B 103, 054427 (2021).
DOI:10.1103/PhysRevB.103.054427
14. Perovskite as a spin current generator
M. Naka, Y. Motome, and H. Seo Phys. Rev. B 103, 125114 (2021).
DOI:10.1103/PhysRevB.103.125114
15. Phase Shift in Skyrmion Crystals
S. Hayami, T. Okubo, and Y. Motome, preprint (arXiv:2005.03168).
16. Spin Moire Engineering of Emergent Electromagnetism
K. Shimizu, S. Okumura, Y. Kato, and Y. Motome, preprint (arXiv:2009.14569).
17. Topological spin crystals by itinerant frustration
S. Hayami and Y. Motome, preprint (arXiv:2103.10647).
18. Spin dynamics in the Kitaev model with disorder: Quantum Monte Carlo study of dynamical spin
structure factor, magnetic susceptibility, and NMR relaxation rate
J. Nasu and Y. Motome, preprint (arXiv:2103.10549).

MURAGUCHI, Masakazu [ B class; 400 (B), 100 (C) ] (178)— Study on machine learning model of carrier dynamics in semiconductor devices
MURASHIMA, Takahiro [ C class; 2400 (B), 450 (C) ] (267)— Multiscale simulation of polymeric ﬂuids and solids
1. Viscosity Overshoot in Biaxial Elongational Flow: Coarse-Grained Molecular Dynamics Simulation of Ring-Linear Polymer Mixtures374

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

T. Murashima, K. Hagita, and T. Kawakatsu, submitted to Macromolecules

NADA, Hiroki [ B,C class; 600 (B), 650 (C) ] (278, 279)
— Large-scale metadynamics simulations for water and aqueous solutions— Metadynamics Simulation Analysis of Various Cluster Structures Appearing in Calcium Carbonate
Supersaturated Solution
1. High Virus Removal by Self-Organized Nanostructured 2D Liquid-Crystalline Smectic Membranes
for Water Treatment
D. Kuo, M. Liu, K. R. S. Kumar, K. Hamaguchi, K. P. Gan, T. Sakamoto, T. Ogawa, N. Miyamoto,
H. Nada, M. Kimura, M.Henmi, H. Katayama and T. Kato Small 16 (2020) 2001721.
2.

High-Density Liquid Water at a Water-Ice Interface
H. Niinomi, T. Yamazaki, H. Nada, T. Hama, A. Koichi, J. T. Okada, J. Nozawa, S. Uda and Y.
Kimura J. Phys. Chem. Lett. 11 (2020) 6779.

3.

Melt Crystallization Mechanism Analyzed with Dimensional Reduction of Distribution Function
Geometries
H. Nada, Sci. Rep. 10 (2020) 15465.

4.

Capturing the Moment of Emergence of Crystal Nucleus from Disorder
T. Nakamuro, M. Sakakibara, H. Nada, K. Harano and E. Nakamura J. Am. Chem. Soc. 143(2021) 1763.

NAKAGAWA, Naoko [ B,C class; 2600 (B), 450 (C) ] (266)— Global thermodynamic functions extended to nonequilibrium steady states
1. Eﬀective Langevin equations leading to large deviation function of time-averaged velocity for a
nonequilibrium Rayleigh piston
Masato Itami, Yohei Nakayama, Naoko Nakagawa and Shin-ichi Sasa Phys. Rev. E 103 (2021)
022125.

NAKAHARA, Akio [ B class; 400 (B), 100 (C) ] (311)— Diversity in memory eﬀects of ﬂow in paste
NAKAMURA, Kazuma [ C class; 2800 (B), 0 (C) ] (116)— Ab initio calculation for thermodynamic phase diagram: Investigation on exchange-correlation functional dependence
projectAb initio phonon calculation for Ca5Or3O12
NAKANO, Hiroki [ C class; 3000 (B), 550 (C) ] (263)— Numerical study on low-energy states of quantum spin systems
NAKAYAMA, Takashi [ C class; 4200 (B), 900 (C) ] (85)
— First-principles study on physics of gap-state control at metal/semiconductor interfaces II— First-principles study on physics of gap-state control at metal/semiconductor interfaces III: eﬀects ofelectric ﬁeld and alloy interface
NASU, Joji [ C class; 1800 (B), 550 (C) ] (209)— Disorder eﬀect on Kitaev quantum spin liquids
1. Majorana-Magnon Crossover by a Magnetic Field in the Kitaev Model: Continuous-Time Quantum Monte Carlo Study
J. Yoshitake, J. Nasu, Y. Kato, and Y. Motome, Phys. Rev. B 101, 100408(R) (2020).

375

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo2.

The range of non-Kitaev terms and fractional particles in α-RuCl3
Y. Wang, G. B. Osterhoudt, Y. Tian, P. Lampen-Kelley, A. Banerjee, T. Goldstein, J. Yan, J.
Knolle, H. Ji, R. J. Cava, J. Nasu, Y. Motome, S. Nagler, D. Mandrus, and K. S. Burch, npj
Quantum Materials 5, 14 (2020).

3.

Majorana-Magnon Crossover by a Magnetic Field in the Kitaev Model: Continuous-Time Quantum Monte Carlo Study
J. Yoshitake, J. Nasu, Y. Kato, and Y. Motome, Phys. Rev. B 101, 100408(R) (2020).

4.

Majorana-Mediated Spin Transport in Kitaev Quantum Spin Liquids
T. Minakawa, Y. Murakami, A. Koga, and J. Nasu, Phys. Rev. Lett. 125, 047204 (2020).

5.

Strong enhancement of magnetic susceptibility induced by spin-nematic ﬂuctuations in an excitonic insulating system with spin-orbit coupling
J. Nasu, M. Naka, S. Ishihara, Phys. Rev. B 102, 045143 (2020).

6.

Thermodynamic and transport properties in disordered Kitaev models
J. Nasu and Y. Motome, Phys. Rev. B 102, 054437/1-6 (2020).

7.

Spin Seebeck eﬀect in nonmagnetic excitonic insulators
J. Nasu and M. Naka, Phys. Rev. B 103, L121104/1-6 (2021).

NIKI, Kaori [ C class; 0 (B), 400 (C) ] (180)— Establishment of molecular crystal surface analysis technique using wave number space resolved photoelectron spectroscopy
NISHIDATE, Kazume [ C class; 1600 (B), 0 (C) ] (135)— Investigation on the electronic structure of photo-catalytic double-perovskite
1. Electronic Properties and Crystal Structures of Double-Perovskites, Ba2 BiIII BiV O6 , Ba2 PrBiO6 ,and Ba2 PrSbO6 : First-principles study
K. Nishidate, A. Adiko, M. Matsukawa, H. Taniguchi, A. Sato, A. Matsushita, S. Tanibayashi and
M. Hasegawa, Mater. Res. Express 7 (2020) 065505.
2.

Hybridization versus sublattice symmetry breaking in the band gap opening in graphene onNi(111): A ﬁrst-principles study
K. Nishidate, S. Tanibayashi, M. Matsukawa, M. Hasegawa, Surface Science, 700, October (2020)
121651.

NISHIGUCHI, Kazutaka [ B class; 700 (B), 150 (C) ] (212, 214)
— Development of electronic structure calculation for solids with post-Hartree-Fock— Development of electronic structure calculation for solids with quantum chemistry calculations
NOGUCHI, Hiroshi [ C class; 7400 (B), 1200 (C) ] (230)— structure formation of biomembrane
1. Rational Design Principles of Attenuated Cationic Lytic Peptides for Intracellular Delivery of
Biomacromolecules
N.Tamemoto, M. Akishiba, K. Sakamoto, K. Kawano, H. Noguchi, S. Futaki, Mol. Pharmaceutics
17, 2175-2185 (2020).
DOI:10.1021/acs.molpharmaceut.0c00312
2.

Pattern Formation in Reaction-Diﬀusion System on Membrane with Mechanochemical Feedback
N. Tamemoto and H. Noguchi Sci. Rep. 10, 19582/1-10 (2020).
DOI:10.1038/s41598-020-76695-x

376

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

Molecular Dynamics Simulation of Soundwave Propagation in a Simple Fluid
Y. Asano, H. Watanabe, and H. Noguchi, J. Chem. Phys. 153, 124504 (2020).
DOI:10.1063/5.0024150

4.

Conformation of ultra-long-chain fatty acid in lipid bilayer: Molecular dynamics study
K. Kawaguchi, K. M. Nakagawa, S. Nakagawa, H. Shindou, H. Nagao, and H. Noguchi, J. Chem.
Phys. 153, 165101 (2020).
DOI:10.1063/5.0026030

5.

Virtual bending method to calculate bending rigidity, saddle-splay modulus, and spontaneous
curvature of thin ﬂuid membranes
H. Noguchi, Phys. Rev. E 102, 053315 (2020).
DOI:10.1103/PhysRevE.102.053315

6.

Undulation of a moving ﬂuid membrane pushed by ﬁlament growth
H. Noguchi and O. Pierre-Louis Sci. Rep. 11, 7985 (2021).
DOI:10.1038/s41598-021-87073-6

7.

Binding of thermalized and active membrane curvature-inducing proteins
Q. Goutaland, F. van Wijland, J.-B. Fournier, and H. Noguchi Soft Matter 17, 5560 (2021).
DOI:10.1039/d1sm00027f

8.

Reaction-Diﬀusion Waves Coupled with Membrane Curvature
N. Tamemoto and H. Noguchi Soft Matter (2021) in press
DOI:10.1039/d1sm00540e

9.

Eﬀects of polymers on the cavitating ﬂow around a cylinder: A Large-scale molecular dynamics
analysis
Y. Asano, H. Watanabe, and H. Noguchi, J. Chem. Phys. 155, 14905 (2021).
DOI:10.1063/5.0056988

NOGUCHI, Yoshifumi [ C class; 5200 (B), 850 (C) ] (75)
— Development of Exact First-Principles GW+Bethe-Salpeter Method— Development of GW+Bethe-Salpeter method
1. Quantum-mechanical hydration plays critical role in the stability of ﬁreﬂy oxyluciferin isomers:
State-of-the-art calculations of the excited states
Yoshifumi Noguchi, Miyabi Hiyama, Hidefumi Akiyama, and Osamu Sugino, J. Chem. Phys.
153, 201103 (2020).
DOI:10.1063/5.0031356

NOMURA, Yusuke [ C class; 7600 (B), 1150 (C) ] (195)— Ab initio calculation for strongly-correlated nickelate superconductor— Comparison between nickelate and cuprate superconductors
1. Machine Learning Quantum States-Extensions to Fermion–Boson Coupled Systems and ExcitedState Calculations
Yusuke Nomura J. Phys. Soc. Jpn. 89, 054706 (2020).
2.

Eﬃcient implementation of the continuous-time interaction-expansion quantum Monte Carlo method
Hiroshi Shinaoka, Yusuke Nomura and Emanuel Gull, Computer Physics Communications 252,
106826 (2020).

3.

Higgs-mode resonance in third harmonic generation in NbN superconductors: Multiband electron-

377

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyophonon coupling, impurity scattering, and polarization-angle dependence
Naoto Tsuji and Yusuke Nomura Phys. Rev. Research 2, 043029 (2020).
4.

Eﬃcient ab initio Migdal-Eliashberg calculation considering the retardation eﬀect in phononmediated superconductors
Tianchun Wang, Takuya Nomoto, Yusuke Nomura, Hiroshi Shinaoka, Junya Otsuki, Takashi
Koretsune, and Ryotaro Arita Phys. Rev. B 102, 134503 (2020).

5.

Magnetic exchange coupling in cuprate-analog d9 nickelates
Yusuke Nomura, Takuya Nomoto, Motoaki Hirayama, and Ryotaro Arita, Phys. Rev. Research
2, 043144 (2020).

6.

Geometrical Hall eﬀect and momentum-space Berry curvature from spin-reversed band pairs
Max Hirschberger, Yusuke Nomura, Hiroyuki Mitamura, Atsushi Miyake, Takashi Koretsune,
Yoshio Kaneko, Leonie Spitz, Yasujiro Taguchi, Akira Matsuo, Koichi Kindo, Ryotaro Arita,
Masashi Tokunaga, and Yoshinori Tokura Phys. Rev. B 103, L041111 (2021).

NOZAWA, Kazuki [ B,C class; 800 (B), 300 (C) ] (151)— First-principles study of atomic and electronic structures of intermetallic compound catalysts
1. Atomic structure of the (111) surface of the antiferromagnetic 1/1 Au-Al-Tb approximant
Sam Coates, Kazuki Nozawa, Masahiro Fukami, Kazuki Inagaki, Masahiko Shimoda, Ronan McGrath, Hem Raj Sharma, and Ryuji Tamura, Physical Review B 102 235419(2020)
DOI:10.1103/PhysRevB.102.235419
2.

Accuracy of Cluster Model Calculations for Quasicrystal Surface
Masanori Sato, Takanobu Hiroto, Yoshitaka Matsushita, and Kazuki Nozawa, Materials Transactions, 62, 350(2021)
DOI:10.2320/matertrans.MT-MB2020015

OBATA, Masao [ B class; 700 (B), 200 (C) ] (160)— Analysis on atomic and magnetic structure in magnetic molecular complex crystal and interface andinvestigation of external electric and magnetic ﬁeld eﬀect— Analysis on atomic and magnetic structure in magnetic molecular complex crystal and interface andinvestigation of external electromagnetic ﬁeld eﬀect
1. Anatomy of magnetic anisotropy and voltage-controlled magnetic anisotropy in metal oxide heterostructure from ﬁrst principles
Indra Pardede, Daiki Yoshikawa, Tomosato Kanagawa, Nurul Ikhsan, Masao Obata, and Tatsuki
Oda, Crystals: 10, (2020) 1118.
DOI:10.3390/cryst10121118
2.

Finite electric-ﬁeld approach to evaluate the vertex correction for the screened Coulomb interactionin the quasiparticle self-consistent GW method
Hirofumi Sakakibara, Takao Kotani, Masao Obata, and Tatsuki Oda, Phys. Rev. B 101, (2020)
205120.
DOI:10.1103/PhysRevB.101.205120

ODA, Tatsuki [ C,E class; 16400 (B), 3200 (C) ] (52)— Analyses on electronic structure and magnetoelectric eﬀect in high-performance spintronics and magnetic materials
1. Anatomy of large perpendicular magnetic anisotropy in free-standing Co/Ni (111) multilayer,
Journal of Magnetism and Magnetic Materials
Indra Pardede, Daiki Yoshikawa, Tomosato Kanagawa, Nurul Ikhsan, Itsuki Murata, Masao

378

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Obata, Tatsuki Oda, Journal of Magnetism and Magnetic Materials 500(2020)166357.
2.

Finite electric-ﬁeld approach to evaluate the vertex correction for the screened Coulomb interactionin the quasiparticle self-consistent GW method
Hirofumi Sakakibara, Takao Kotani, Masao Obata, and Tatsuki Oda, Physical Review B, 101(2020) 205120.

3.

Electronic structure investigation of spinel NiCo2O4 from quasi-particle self-consistent GW method
Hasan Al Rasyid, Masao Obata, Indra Pardede, Marleni Wirmas, Takao Kotani, and Tatsuki Oda,
The Science Reports of Kanazawa University 64 (2020).

4.

Anatomy of magnetic anisotropy and voltage-controlled magnetic anisotropy in metal oxide heterostructure from ﬁrst principles
Indra Pardede, Daiki Yoshikawa, Tomosato Kanagawa, Nurul Ikhsan, Masao Obata, and Tatsuki
Oda, Crystals 10 (2020) 1118.

OGUCHI, Tamio [ B,C class; 4000 (B), 250 (C) ] (97)— Magnetocaloric Eﬀect of Transition-Metal Alloys
1. First-principles study of magnetism and phase stabilities of V2 based antiferromagnetic Heusler
alloysF. Kuroda, T. Fukushima, and T. Oguchi, J. Appl. Phys. 127, 193904 (2020).
DOI:10.1063/1.5143826
2.

Ferroelectric atomic displacement in multiferroic tetragonal perovskite Sr1/2 Ba1/2 MnO3
D. Okuyama, K. Yamauchi, H. Sakai, Y. Taguchi, Y. Tokura, K. Sugimoto, T. J. Sato, and T.
Oguchi, Phys. Rev. Research 2, 033038 (2020).
DOI:10.1103/PhysRevResearch.2.033038

3.

Spin injection through energy-band symmetry matching with high spin polarization in atomicallycontrolled ferromagnet/ferromagnet/semiconductor structures
Michihiro Yamada, Fumiaki Kuroda, Makoto Tsukahara, Shinya Yamada, Tetsuya Fukushima,
Kentarou Sawano, Tamio Oguchi, and Kohei Hamaya, npg Asia Materials 12, 47 (2020).
DOI:10.1038/s41427-020-0228-5

4.

DFT-based Engineering of Dirac Surface States in Topological-insulator Multilayers
Takao Kosaka, Kunihiko Yamauchi, and Tamio Oguchi, J. Phys. Soc. Jpn. 89, 094701 (2020).
DOI:10.7566/JPSJ.89.094701

5.

Suppression of O-redox reactions by multivalent Cr in Li-excess Li2.4 M0.8 M ’0.8 O4 (M , M ’=Cr,
Mn, and Ti) cathodes with layered and cation-disordered rock-salt structures
Motoyuki Hamaguchi, Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, and Tamio Oguchi,Electrochimica Acta 354, 136630 (2020).
DOI:10.1016/j.electacta.2020.136630

6.

Insight into the diﬀusion mechanism of sodium ion-polaron complexes in orthorhombic P2 layered
cathode oxide Nax MnO2
Huu Duc Luong, Van An Dinh, Hiroyoshi Momida, and Tamio Oguchi, Phys. Chem. Chem.
Phys. 22, 18219-18228 (2020).
DOI:10.1039/d0cp03208e

7.

Impact of Inter-site Spin-Orbit Coupling on Perpendicular Magnetocrystalline Anisotropy in
Cobalt-Based Thin Films
Thi Phuong Thao Nguyen, Kunihiko Yamauchi, Kohji Nakamura, and Tamio Oguchi, J. Phys.
Soc. Jpn. 89, 114710 (2020).

379

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.7566/JPSJ.89.114710
8.

Magnetocaloric eﬀect in MnCoGe alloys studied by ﬁrst-principles calculations and Monte-Carlosimulation
Hung Ba Tran, Tetsuya Fukushima, Yukihiro Makino, and Tamio Oguchi, Solid State Commun.
323, 114077 (2021).
DOI:10.1016/j.ssc.2020.114077

9.

Tuning structural-transformation temperature toward giant magnetocaloric eﬀect in MnCoGe
alloy: A theoretical study
Hung Ba Tran, Tetsuya Fukushima, Kazunori Sato, Yukihiro Makino, and Tamio Oguchi, J.
Alloys Compd. 854, 157063/1-9 (2021).
DOI:10.1016/j.jallcom.2020.157063

OHMURA, Satoshi [ C class; 5000 (B), 0 (C) ] (89, 90)— Eﬀects of solvents on properties of artiﬁcial-retina molecule: ab initio molecular dynamics simulations— Structural and transport properties of multi-component liquid Fe mixtures under high pressure
1. Structures of Liquid Iron–Light-Element Mixtures under High Pressure
S. Ohmura, T. Tsuchiya and F. Shimojo, physica status solidi (b). 257, 2000098 (2020).
DOI:10.1002/pssb.202000098
2.

Dissociation mechanism from highly charged bromophenol: ab initio molecular dynamics simulations
S. Ohmura, K. Nagaya, F. Shimojo and M. Yao, Z. Phys. Chem. 235, 169 (2021).
DOI:10.1515/zpch-2020-1634

OHNISHI, Masato [ C class; 5000 (B), 950 (C) ] (76)— Analysis of Thermoelectric Properties of Clathrate Compounds with Ab Initio Calculations
1. Ultimate impedance of coherent heat conduction in van der Waals graphene-MoS2 heterostructures
S. Hu, S. Ju, J. Guo, B. Xu, M. Ohnishi, and J. Shiomi, Mater. Today Phys. 16, 100324 (2021).
DOI:10.1016/j.mtphys.2020.100324
2.

Run Hu, Sotaro Iwamoto, Lei Feng, Shenghong Ju, Shiqian Hu, Masato Ohnishi, Naomi Nagai,
Kazuhiko Hirakawa, Junichiro Shiomi
Machine-learning-optimized aperiodic superlattice minimizes coherent phonon heat conduction
Physical Review X 10, 2 (2020).
DOI:10.1103/PhysRevX.10.021050

OHNO, Akira [ B class; 400 (B), 0 (C) ] ()— Modeling and elucidation of electron transport mechanism in liquid crystals
OHNO, Kaoru [ C class; 3000 (B), 600 (C) ] (105)— Improvement and application of all-electron mixed basis program
1. Clear evidence of element partitioning eﬀects in a Ti-6Al-4V alloy by the ﬁrst-principles phaseﬁeld method
T N Pham, K Ohno, R Sahara, R Kuwahara, and S Bhattacharyya, J. Phys.: Cond. Mat. 32,
264001 (2020).
DOI:10.1088/1361-648X/ab7ad5
2.

Study on Ni-Ti alloys around equiatomic composition by the ﬁrst-principles phase ﬁeld method
Kaoru Ohno, Monami Tsuchiya, Riichi Kuwahara, Ryoji Sahara, Swastibrata Bhattacharyya, andThi Nu Pham, Comp. Mat. Sci. 191, 110284 (2021).

380

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1016/j.commatsci.2021.110284

OHSAWA, Kazuhito [ C class; 1200 (B), 300 (C) ] (137)— Study of interaction between radiation damage and interstitial atom
OHTO, Tatsuhiko [ C class; 2600 (B), 0 (C) ] (127)— First-principles molecular dynamics study of water/TiO2 interfaces using hybrid functionals
1. Acceleration of Electrochemical CO2 Reduction to Formate at the Sn/Reduced Graphene Oxide
Interface
Takuya Tsujiguchi, Yusuke Kawabe, Samuel Jeong, Tatsuhiko Ohto, Suresh Kukunuri, Hirotaka
Kuramochi, Yasufumi Takahashi, Tomohiko Nishiuchi, Hideki Masuda, Mitsuru Wakisaka, Kailong Hu, Ganesan Elumalai, Jun-ichi Fujita, and Yoshikazu Ito ACS Catal. 11, 3310 (2021).
2.

Single-Molecule Conductance of a π-Hybridized Tripodal Anchor while Maintaining Electronic
Communication
Tatsuhiko Ohto, Aya Tashiro, Takuji Seo, Nana Kawaguchi, Yuichi Numai, Junpei Tokumoto,
Soichiro Yamaguchi, Ryo Yamada, Hirokazu Tada, Yoshio Aso, and Yutaka Ie Small 17, 2006709(2021).

3.

Improving Intramolecular Hopping Charge Transport via Periodical Segmentation of π-Conjugation
in a Molecule
Yutaka Ie, Yuji Okamoto, Takuya Inoue, Takuji Seo, Tatsuhiko Ohto, Ryo Yamada, Hirokazu
Tada, and Yoshio Aso J. Am. Chem. Soc. 143, 599 (2021).

4.

Catalytic Activity of Graphene-Covered Non-Noble Metals Governed by Proton Penetration inElectrochemical Hydrogen Evolution Reaction
Kailong Hu, Tatsuhiko Ohto, Yuki Nagata, Mitsuru Wakisaka, Yoshitaka Aoki, Jun-ichi Fujita,
and Yoshikazu Ito Nat. Commun. 12, 203 (2021).

5.

Correlation between the Dipole Moment of Nonfullerene Acceptors and the Active Layer Morphology of Green-Solvent Processed P3HT-based Organic Solar Cells
Shreyam Chatterjee, Tatsuhiko Ohto, Hirokazu Tada, Seihou Jinnai, and Yutaka Ie ACS Sustain.
Chem. Eng. 8, 19013 (2020)6.

Vibrational Couplings and Energy Transfer Pathways of Water’s Bending Mode
Chun-Chieh Yu, Kuo-Yang Chiang, Masanari Okuno, Takakazu Seki, Tatsuhiko Ohto, Xiaoqing
Yu, Vitaly Korepanov, Hiro-o Hamaguchi, Mischa Bonn, Johannes Hunger, and Yuki Nagata Nat.
Commun. 11, 5977 (2020)7.

Vibrational Mode Frequency Correction of Liquid Water in Density Functional Theory Molecular
Dynamics Simulations with van der Waals Correction
Kai Zhong, Chun-Chieh Yu, Mayank Dodia, Mischa Bonn, Yuki Nagata, and Tatsuhiko Ohto
Phys. Chem. Chem. Phys. 22, 12785 (2020).

8.

Decoding the molecular water structure at complex interfaces through surface-speciﬁc spectroscopyof the water bending mode
Takakazu Seki, Chun-Chieh Yu, Xiaoqing Yu, Tatsuhiko Ohto, Shumei Sun, Konrad Meister, Ellen
H. G. Backus, Mischa Bonn, and Yuki Nagata, Phys. Chem. Chem. Phys. 22, 10934 (2020).

9.

Hydrogen-Bonds and Molecular Orientations of Supramolecular Structure between Barbituric
Acid and Melamine Derivative at the Air/Water Interface Revealed by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy
Masanari Okuno, Shuhei Yamada, Tatsuhiko Ohto, Hirokazu Tada, Waka Nakanishi, Katsuhiko
Ariga, and Taka-aki Ishibashi J. Phys. Chem. Lett. 11, 2422 (2020).

381

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

10. Mechanical switching of current-voltage characteristics in spiropyran single-molecule junctions
Takashi Tamaki, Keigo Minode, Yuichi Numai, Tatsuhiko Ohto, Ryo Yamada, Hiroshi Masai,
Hirokazu Tada, and Jun Terao Nanoscale, 12, 7527 (2020).
11. Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency
Generation
Fujie Tang, Tatsuhiko Ohto, Shumei Sun, Jeremy Rouxel, Sho Imoto, Ellen H. G. Backus, Shaul
Mukamel, Mischa Bonn, and Yuki Nagata Chem. Rev. 120, 3633 (2020).
12. Eﬀect of Graphene Encapsulation of NiMo Alloys on Oxygen Evolution Reaction
Samuel Jeong, Kailong Hu, Tatsuhiko Ohto, Yuki Nagata, Hideki Masuda, Jun-ichi Fujita, andYoshikazu Ito ACS Catal. 10, 792 (2020).
13. Impact of intermolecular vibrational coupling eﬀects on the sum-frequency generation spectra of
the water/air interface
Naveen Kumar Kaliannan, Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, TatsuhikoOhto, Yuki Nagata, and Thomas D. Kuhne Mol. Phys. 118, 1620358 (2020).

OHTSUKI, Tomi [ C class; 7800 (B), 700 (C) ] (27)
— Quantum phase transitions in novel disordered systems— Quantum phase transitions in novel disordered topological systems
1. Transfer matrix study of the Anderson transition in non-Hermitian systems
Xunlong Luo, Tomi Ohtsuki, Ryuichi Shindou arXiv:2103.05239
2.

Universality Classes of the Anderson Transitions Driven by Non-Hermitian Disorder
Xunlong Luo, Tomi Ohtsuki, Ryuichi Shindou Phys. Rev. Lett. 126, 090402 (2021)
DOI:10.1103/PhysRevLett.126.090402

3.

Machine learning the dynamics of quantum kicked rotor
Tomohiro Mano, Tomi Ohtsuki arXiv:2101.09432

4.

Ballistic transport in disordered Dirac and Weyl semimetals
Koji Kobayashi, Miku Wada, Tomi Ohtsuki Phys. Rev. Research 2, 022061(R)(2020)
DOI:10.1103/PhysRevResearch.2.022061

OKAMOTO, Yuko [ C class; 5800 (B), 0 (C) ] (246)— Study on complex systems by generalized-ensemble algorithms
1. Calculation of the residual entropy of Ice Ih by Monte Carlo simulation with the combination of
the replica-exchange Wang–Landau algorithm and multicanonical replica-exchange method
T. Hayashi, C. Muguruma, and Y. Okamoto, J. Chem. Phys. 154 (2021) 044503.

OKAZAKI, Susumu [ C class; 1200 (B), 350 (C) ] (273)— Investigation of the molecular origins of the mechanical and thermal properties of realistic biopolymers using all-atomistic molecular dynamics
1. A comparison of the brittle PMMA with the ductile PC on the elasticity and yielding from amolecular dynamics perspective
Zhiye Tang, Kazushi Fujimoto, Susumu Okazaki, Polymer 226, 123809 (2021).

OKITSU, Kouhei [ C class; 200 (B), 0 (C) ] (323)— Study on bankruptcy of the two-beam approximation in X-ray crystal structure analysis

382

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

OKUBO, Tsuyoshi [ C class; 7400 (B), 1250 (C) ] (228)— Finite temperature properties of frustrated spin systems
1. Anisotropic Tensor Renormalization GroupD. Adachi, T. Okubo and S. Todo Phys. Rev. B, 102 (2020) 054432.
DOI:10.1103/PhysRevB.102.054432
2.

Phase Shift in Skyrmion Crystals
S. Hayami, T. Okubo, and Y. Motome, arXiv:2005.03168

OKUMURA, Hisashi [ C class; 4800 (B), 1150 (C) ] (245)— Disruption of amyloid ﬁbril by nonequilibrium molecular dynamics simulations— Molecular dynamics simulations for assembly and disassembly of protein aggregates
1. Energetics and kinetics of substrate analog-coupled staphylococcal nuclease folding revealed by astatistical mechanical approach
T. Mizukami, S. Furuzawa, S. G. Itoh, S. Segawa, T. Ikura, K. Ihara, H. Okumura, H. Roder, andK. Maki Proc. Natl. Acad. Sci. USA 117 (2020) 19953-19962.
2.

Replica-permutation molecular dynamics simulations of an amyloid-β(16-22) peptide and polyphenols
L. Le Nguyen Ngoc, S. G. Itoh, P. Sompornpisut, and H. Okumura : Chem. Phys. Lett. 758(2020) 137913/1-7.

3.

Involvement of pore helix in voltage-dependent inactivation of TRPM5 channel
K. Uchida, T. Kita, M. Hatta, S. G. Itoh, H. Okumura, M. Tominaga, J. Yamazaki : Heliyon 7(2021) e06102/1-10.

4.

Structural basis for promiscuous action of monoterpenes on TRP channels
T. H. D. Nguyen, S. G. Itoh, H. Okumura, M. Tominaga Commun. Biol. 4 (2021) 293/1-12.

5.

Dimerization of α-synuclein fragments studied by isothermal-isobaric replica-permutation molecular dynamics simulation
M. Yamauchi and H. Okumura J. Chem. Inf. Model. 61 (2021) 1307-1321.

6.

Structural dynamics and susceptibility of anti-HIV drugs against HBV reverse transcriptase
J. Kammarabutr, P. Mahalapbutr, H. Okumura, P. Wolschann, and T. Rungrotmongkol J. Biomol.
Struct. Dyn. 39 (2021) 2502-2511.

7.

Role of water molecules in the laser-induced disruption of amyloid ﬁbrils observed by nonequilibrium molecular dynamics simulations
H. Okumura, S. G. Itoh, K. Nakamura and T. Kawasaki, J. Phys. Chem. B, submitted.

ONO, Shota [ B,C class; 1000 (B), 250 (C) ] (145, 146)
— A new method for exploring dynamically stable alloys from the periodic table of 2D materials— Uniﬁed understanding of the femtosecond infrared luminescence for metals— Uniﬁed understanding of the femtosecond infrared luminescence for metals: II
1. Ultrafast photoluminescence in metals: Theory and its application to silver
S. Ono and T. Suemoto, Phys. Rev. B 102, 024308 (2020).
DOI:10.1103/PhysRevB.102.024308
2.

Two-dimensional square lattice polonium stabilized by the spin-orbit coupling
S. Ono, Sci. Rep. 10, 11810 (2020).
DOI:10.1038/s41598-020-68877-4

383

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

Dynamical stability of two-dimensional metals in the periodic table
S. Ono, Phys. Rev. B 102, 165424 (2020).
DOI:10.1103/PhysRevB.102.165424

4.

High-throughput computational search for two-dimensional binary compounds: Energetic stability
versus synthesizability of three-dimensional counterparts
S. Ono and H. Satomi, Phys. Rev. B 103, L121403 (2021).
DOI:10.1103/PhysRevB.103.L121403

5.

Lattice stability of ordered Au-Cu alloys in the warm dense matter regime
S. Ono and D. Kobayashi, Phys. Rev. B 103, 094114 (2021).
DOI:10.1103/PhysRevB.103.094114

ONO, Tomoya [ C class; 9400 (B), 1450 (C) ] (54)
— Development of ﬁrst-principles electronic-structure and transport calculation code RSPACE and simulations for device
1. Calculation of the Green’s function in scattering region for ﬁrst-principles electron-transport simulations
Y. Egami, S. Tsukamoto, and T. Ono, Phys. Rev. Research 3 (2021) 013038.
2.

Ising ferromagnetism and robust half-metallicity in two-dimensional honeycomb-kagome Cr2 O3
layer
A. Hashmi, K. Nakanishi, M. U. Farooq, and T. Ono, npj 2D Materials and Applications 4 (2020)
39.

ORIMOTO, Yuuichi [ C class; 400 (B), 100 (C) ] (177)— Elucidation of the mechanism of self-ordering phenomena at the interface between organic and inorganic materials
1. Microscopic Hopping Mechanism of an Isolated PTCDA Molecule on a Reactive Ge(001) Surface
T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki, J. Phys. Chem. C.
124, 24704 (2020).
DOI:10.1021/acs.jpcc.0c05858

OSHIKAWA, Masaki [ B class; 800 (B), 100 (C) ] (285)— An exploration of the topological phase transition driven by Z2 vortex with Tensor Network Renormalization— An exploration of the topological phase transition driven by Z2 vortices with Tensor Network Renormalization
OSHIYAMA, Atsushi [ E class; 17500 (B), 2950 (C) ] (49)
— Mechanisms of Semiconductor Interface Formation and its Electronic Properties based on Quantum
Theory1. Density-Functional Calculations for Structures and Energetics of Atomic Steps and their Implication for Surface Morphology on Si-face SiC Polar Surfaces
K. Seino and A. Oshiyama, Phys. Rev. B 101 (2020) 195307
DOI:10.1103/PhysRevB.101.195307
2.

Absence of oxygen-vacancy-related deep levels in amorphous (Al2 O3 )1−x (SiO2 )x : First-principles
exploration of gate oxides in GaN-based devices
K. Chokawa, T. Narita, D. Kikuta, T. Kachi, K. Shiozaki, A. Oshiyama and K. Shiraishi, Phys.
Rev. Applied 14 (2020) 014034

384

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1103/PhysRevApplied.14.014034
3.

Screw dislocation that converts p-type GaN to n-type: Microscopic study on Mg condensationand leakagae current in p-n diodes
T. Nakano, Y. Harashima, K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa, S. Usami, N.
Mayama, K. Toda, A. Tanaka, Y. Honda, and H. Amano, Appl. Phys. Lett. 117 (2020) 012105
DOI:10.1063/5.0010664

4.

Gallium-gallium weak bond that incorporates nitrogen at atomic steps during GaN epitaxial
growthK. M. Bui, K. Shiraishi and A. Oshiyama, Appl. Surf. Sci. 557 (2021) 149542
DOI:10.1016/j.apsusc.2021.149542

OZEKI, Yukiyasu [ C class; 4400 (B), 0 (C) ] (260)— Dynamical scaling analysis for phase transitions and critical phenomena in frustrated systems— Dynamical scaling analysis for phase transitions and critical phenomena in frustrated systems II
1. Dynamical scaling analysis of symmetry breaking for the antiferromagnetic triangular Heisenberg
model in a uniform ﬁeld
K. Murayama and Y. Ozeki Phys. Rev B 101 (2020) 184427.

RAEBIGER, Hannes [ C class; 3600 (B), 0 (C) ] (103)— First principles calculation of ﬂuorocarbon layer in dry etching process— First principles theory of exciton self-trapping in low-dimensional perovskites
1. MXene phase with C3 structure unit: a family of 2D electrides
S. Bae, W. Espinosa-Garcı́a, Y.-G. Kang, N. Egawa, J. Lee, K. Kuwahata, M. Khazaei, K. Ohno,
Y.-H. Kim, M. J. Han, H. Hosono, G. M. Dalpian, and H. Raebiger, Adv. Funct. Mater. in press(2021).
DOI:10.1002/adfm.202100009
2.

Electronic and magnetic properties of carbide MXenes—the role of electron correlations
S. Bae, Y.-G. Kang, M. Khazaei, K. Ohno, Y.-H. Kim, M. J. Han, K.J. Chan, and H. Raebiger,
Mater. Today Adv. 9 100118 (2021).
DOI:10.1016/j.mtadv.2020.100118

3.

Electronic mechanism for resistive Switching in metal/insulator/metal nanodevices
H. Raebiger, A. C. M. Padilha, A. R. Rocha, and G. M. Dalpian Journal of Physics D: Applied
Physics 53 295302 (2020).
DOI:10.1088/1361-6463/ab7a58

SAITO, Mineo [ C class; 4200 (B), 800 (C) ] (88)
— Band structure calculation based on the group theory
1. Electronic structure of puckered group IV?VI two-dimensional monolayer materials
A. Zaharo, A. Purqon, T. Winata, and M. Saito, Jpn. J. Appl. Phys. 59, 071006 (2020) .
DOI:10.35848/1347-4065/ab984c
2.

Spin-polarized cation monovacancies in wurtzite structure semiconductors: ﬁrst-principles study
M. Y. H. Widianto, H. P. Kadarisman, A. M. Yatmeidhy, and M. Saito, Jpn. J. Appl. Phys. 59,
071001 (2020) .
DOI:10.35848/1347-4065/ab9654

385

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

SAKAGUCHI, Norihito [ C class; 5200 (B), 0 (C) ] (84)
— Reduction of Rare Metals in Fuel Cell Catalysts and Hydrogen Permeable Membrane
1. グラフェン担持 Pt サブナノクラスタの酸素還元反応活性長谷川瞬，國貞雄治，坂口紀史表面と真空 63 (2020) 413.
a DOI:10.1380/vss.63.413
2.

Single Pt Atoms on N-Doped Graphene: Atomic Structure and Local Electronic States
R. Sugimoto, Y. Segawa, A. Suzuta, Y. Kunisada, T. Uchida, K. Yamazaki, K. Gohara J. Phys.
Chem. C 125 (2021) 2900.
DOI:10.1021/acs.jpcc.0c08811

SAKAI, Masatoshi [ B class; 300 (B), 50 (C) ] (217)— Field-induced metal-insulator transition in organic charge order phase
SAKAI, Toru [ C class; 4200 (B), 750 (C) ] (248, 249)
— Numerical Diagonalization Study on the Field-Induced Spin Nematic Liquid— Symmetry Protected Topological Phase of the S=2 antiferromagnetic chain
1. Spin Nematic Liquids of the S = 1 Spin Ladder in Magnetic Field
T. Sakai and K. Okamoto, JPS Conf. Proc. 30 (2020) 011083/1-62.

Ground-State Phase Diagram of an Anisotropic S = 1 Ferromagnetic-Antiferromagnetic BondAlternating Chain
K. Okamoto, T. Tonegawa, M. Kaburagi and T. Sakai, JPS Conf. Proc. 30 (2020) 011024/1-6

3.

Quantum Phase Transition of the Twisted Spin Tube
Y. Tachibana, Y. Ueno, T. Zenda, K. Okamoto and T. Sakai,
011082/1-5

JPS Conf. Proc. 30 (2020)

4.

Quantum Phase Transitions of the Distorted Diamond Spin Chain
T. Zenda, Y. Tachibana, Y. Ueno, K. Okamoto and T. Sakai, JPS Conf. Proc. 30 (2020)
011084/1-5

5.

Magnetization Plateau of the Distorted Diamond Spin Chain
Y. Ueno, T. Zenda, Y. Tachibana, K. Okamoto and T. Sakai,
011085/1-5

JPS Conf. Proc. 30 (2020)

6.

Features of Chirality Generated by Paramagnetic Coupling to Magnetic Fields in the 3K-Phaseof Sr2 RuO4
H. Kaneyasu, Y. Enokida, T. Nomura, Y. Hasegawa, T. Sakai and M. Sigrist, JPS Conf. Proc.
30 (2020) 011039/1-6

7.

EPR Theories for Selection Rules to Observe the Spin Gap
T. Sakai, Applied Magnetic Resonance 52, 507 (2021).
DOI:10.1007/s00723-020-01298-8

8.

Quantum spin nematic liquid in the S=1 antiferromagnetic chain with the biquadratic interaction
T. Sakai, AIP Advances 11 (2021) 015306/1-4.

SAKAKIBARA, Hirofumi [ B class; 800 (B), 150 (C) ] (156)— First-principles derivation of a many-body eﬀective model based on PMT basis— First-principles derivation of a many-body eﬀective model based on a new basis PMT
1. Finite electric-ﬁeld approach to evaluate the vertex correction for the screened Coulomb interactionin the quasiparticle self-consistent GW method386

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

H. Sakakibara, T. Kotani, M. Obata, and T. Oda, Phys. Phys. B 101 205120 (2020).
2.

Model Construction and a Possibility of Cupratelike Pairing in a New d9 Nickelate Superconductor(Nd,Sr)NiO2
H. Sakakibara, H. Usui, K. Suzuki, T. Kotani, H. Aoki, and K. Kuroki, Phys. Phys. Lett. 125
077003 (2020).

SAKASHITA, Tatsuya [ B class; 100 (B), 150 (C) ] (322)— Development of integrated interface of eigensolvers Rokko and application to quantum spin systems
SAKURAI, Masahiro [ B class; 400 (B), 50 (C) ] ()— First-principles KKR calculations for evaluating magnetic properties
SASAKI, Takehiko [ C class; 2800 (B), 600 (C) ] (107)— Reaction processes of polyalcohols in high temperature water by First Principles Calculations— Study on cyclodehydration of sorbitol in hot water by First Principles calculations
1. Reﬁned metadynamics through canonical sampling using time-invariant bias potential: A studyof polyalcohol dehydration in hot acidic solutions
T. Kondo, T. Sasaki, S. Ruiz-Barragan, J. Ribas-Arino, M. Shiga, J. Comput. Chem. 42, 156(2020).
DOI:10.1002/jcc.26443

SATO, Taku [ B class; 400 (B), 50 (C) ] ()— Magnetic excitations in the quantum pyrochlore magnet
SATO, Tetsuya [ C class; 5600 (B), 850 (C) ] (73)
— Study of ferromagnetism in Pt(100) thin ﬁlms by ﬁrst-principles calculation
1. Appearance of ferromagnetism in Pt(100) ultrathin ﬁlms originated from quantum-well stateswith small orbital magnetic moment
T.Yamada, K. Ochiai, H. Kinoshita, S. Sakuragi, M. suzuki, H. Ozawa, H. Kageshima, T. Sato,
submitted to Phys. Rev. B

SHAO, Cheng [ C class; 5200 (B), 900 (C) ] ()— Coupled electron-phonon transport at metal-insulator interface— Phonon engineering in PbS quantum dot ligand system
SHIMADA, Toshihiro [ B class; 800 (B), 150 (C) ] (155)— Analysis of reaction and prediction of properties of atomic layer materials— Carbonization reaction and electronic structures of molecular crystals under high temperature highpressure conditions
1. DFT Calculation of Square MoS2 Nanotubes
Meiqi Zhang, Mengting Weng, Takahiro Tamura, Manami Goto, Ichiro Yamane, Takashi Yanase,Taro Nagahama, Toshihiro Shimada , Physica E 130, 114693 (2021)
DOI:10.1016/j.physe.2021.114693
2.

Porous Graphitic Carbon Nitride Nanoplates Obtained by A Combined Exfoliation Strategy for
Enhanced Visible Light Photocatalytic Activity
Wei Liu, Nobuhiro Iwasa, Shinichiro Fujita, Hitoshi Koizumi, Makoto Yamaguchi and Toshihiro
Shimada , Applied Surface Science 499,143901 (2020).
DOI:10.1016/j.apsusc.2019.143901

387

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoSHIMAMURA, Kohei [ C class; 2600 (B), 800 (C) ] (106)— Study of Eﬃcient Training Data Generation Method for Constructing Artiﬁcial Neural Network Force
Field— Study of Eﬃcient Training Data Generation Method for Constructing Artiﬁcial Neural Network Force
Field II
1. Computational and Training Requirements for Interatomic Potential Based on Artiﬁcial Neural
Network for Estimating Low Thermal Conductivity of Silver Chalcogenides
K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo, J. Chem. Phys. 153(2020) 234301.

SHIMOJO, Fuyuki [ C class; 7600 (B), 1150 (C) ] (60)— First-Principles Molecular-Dynamics Study of Structural and Electronic Properties of Covalent Liquids and Glasses under Pressure
1. Intermediate range structure of amorphous Cu2 GeTe3 : ab initio molecular dynamics study
A. Koura and F. Shimojo, J. Phys.: Condens. Matter 32, 244001 (2020)
DOI:10.1088/1361-648X/ab7b1b2.

Structures of liquid iron-light-element mixtures under high pressure
S. Ohmura, T. Tsuchiya, and F. Shimojo, Phys. Stat. Solidi B 257, 2000098 (2020)
DOI:10.1002/pssb.202000098

3.

Application of First-Principles-Based Artiﬁcial Neural Network Potentials to Multiscale-ShockDynamics Simulations on Solid Materials
M. Misawa, S. Fukushima, A. Koura, F. Shimojo, K. Shimamura, S. Tiwari, K. Nomura, R. K.
Kalia, A. Nakano, and P. Vashishta, J. Phys. Chem. Lett. 11, 4536 (2020)
DOI:10.1021/acs.jpclett.0c00637

4.

Molecular-Dynamics Study of Thermal Conductivity of Silver Chalcogenides
S. Fukushima, K. Shimamura, A. Koura, and F. Shimojo, Phys. Stat. Solidi B 257, 2000183(2020)
DOI:10.1002/pssb.202000183

5.

First-Principles Study of Pressure-Induced Amorphization of Fe2 SiO4 Fayalite
M. Misawa and F. Shimojo, Phys. Stat. Solidi B 257, 2000173 (2020)
DOI:10.1002/pssb.202000173

6.

Computational and training requirements for interatomic potential based on artiﬁcial neural network for estimating low thermal conductivity of silver chalcogenides
K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo, J. Chem. Phys. 153,
234301 (2020)
DOI:10.1063/5.0027058

SHIMOKAWA, Tokuro [ C class; 2800 (B), 500 (C) ] (265)— Thermal eﬀects on quantum frustrated magnetisms
1. Signatures of ﬁnite-temperature mirror symmetry breaking in the S=1/2 Shastry-Sutherland
model
T. Shimokawa, Phys. Rev. B 103, 134419 (2020).
DOI:10.1103/PhysRevB.103.134419

SHINAOKA, Hiroshi [ B,C class; 2300 (B), 350 (C) ] (205, 206)
— Classical Monte Carlo study of J1-J2 Heisenberg antiferromagnet on the kagome lattice— Development and application of DFT+DMFT software DCore

388

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

1.

Sparse modeling of large-scale quantum impurity models with low symmetries
H. Shinaoka and Y. Nagai, Phys. Rev. B 103, 045120
DOI:10.1103/PhysRevB.103.045120

2.

DCore: Integrated DMFT software for correlated electrons
H. Shinaoka, J. Otsuki, M. Kawamura, N. Takemori, K. Yoshimi, submitted to SciPost Phys.

SHINODA, Wataru [ E class; 21000 (B), 2250 (C) ] (223)— Molecular Simulation of Soft Materials using All-Atom and Coarse-Grained Force Field
1. pSPICA: A coarse-grained force ﬁeld for lipid membranes based on a polar water model
Y. Miyazaki, S. Okazaki, W. Shinoda, J. Chem. Theory Comput. 16, 782-793 (2020)
DOI:10.1021/acs.jctc.9b00946
2.

Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene
K. W. Hall, T. W. Sirk, S. Percec, M. L. Klein, W. Shinoda Polymers, 12, 447 (2020)
DOI:10.3390/polym12020447

3.

Eﬀects of anion on liquid structures of ionic liquids at graphene electrode interface analyzed bymolecular dynamics simulations
S. Tsuzuki, T. Nakamura, T. Morishita, W. Shinoda, S. Seki, Y. Umebayashi, K. Ueno, K. Dokko,
M. Watanabe Batteries & Supercaps, 3, 658-667 (2020)
DOI:10.1002/batt.201900197

4.

Molecular Simulation of the Shape Deformation of a Polymersome
K. Chakraborty, W. Shinoda, S. M. Loverde Soft Matter, 16, 3234-3244 (2020)
DOI:10.1039/C9SM02165E

5.

Free energy proﬁle of permeation of Entecavir through Hepatitis B virus capsid studied by molecular dynamics calculation
K. Fujimoto, M. Fukai, R. Urano, W. Shinoda, T. Ishikawa, K. Omagari, Y. Tanaka, A. Nakagawa, S. Okazaki, Pure Appl. Chem. 92, 1585-1594 (2020)
DOI:10.1515/pac-2020-0109

6.

Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation
K. W. Hall, S. Percec, W. Shinoda, M. L. Klein J. Phys. Chem. B, 124, 4793-4804 (2020)
DOI:10.1021/acs.jpcb.0c01972

7.

Eﬀect of Packing Density on the Surface Hydrophobicity of ω-Functionalized (–CF3, –CH3, –OCH3, and –OH) Self-assembled Monolayers: A Molecular Dynamics Study
H. Yadav, A. Kuo, S. Urata, W. Shinoda, J. Phys. Chem. C, 124, 14237-14244 (2020)
DOI:10.1021/acs.jpcc.0c03485

8.

脂質膜系の粗視化力場 SPICA の開発とその展望
W. Shinoda 生物物理, 60, 157-161 (2020)
DOI:10.2142/biophys.60.157

9.

Exact Long-Range Coulombic Energy Calculation for Net Charged Systems Neutralized by Uniformly Distributed Background Charge Using Fast Multipole Method and Its Application to Efﬁcient Free Energy Calculation
R. Urano, W. Shinoda, N. Yoshii, S. Okazaki, J. Chem. Phys. 152, 244115 (2020)
DOI:10.1063/5.0007957

389

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

10. Pivotal Role of Interdigitation in Interleaﬂet Interactions: Implications from Molecular Dynamics
Simulations
S. Seo, M. Murata, W. Shinoda, J. Phys. Chem. Lett. 11, 5171-5176 (2020)
DOI:10.1021/acs.jpclett.0c01317
11. Conformation and orientation of branched acyl chains responsible for the physical stability of
diphytanoylphosphatidylcholine
H. Tsuchikawa, T. Ono, M. Yamagami, Y. Umegawa, W. Shinoda, M. Murata, Biochemistry, 59,3929-3938 (2020)
DOI:10.1021/acs.biochem.0c00589
12. Position-Dependent Diﬀusion Constant of Molecules in Heterogeneous Systems as Evaluated by
the Local Mean Squared Displacement
T. Nagai, S. Tsurumaki, R. Urano, K. Fujimoto, W. Shinoda, S. Okazaki, J. Chem. Theory
Comput. 16, 7239-7254 (2020)
DOI:10.1021/acs.jctc.0c00448
13. Thermodynamic aspect of sulfur, polysulﬁde anion and lithium polysulﬁde: plausible reaction
path during discharge of lithium–sulfur battery
S. Tsuzuki, T. Kaneko, K. Sodeyama, Y. Umebayashi, W. Shinoda, S. Seki, K. Ueno, K. Dokko,
M. Watanabe, Phys. Chem. Chem. Phys. 23, 6832-6840 (2021)
DOI:10.1039/D0CP04898D
14. Chain-End Modiﬁcation: A Starting Point for Controlling Polymer Crystal Nucleation
K. W. Hall, S. Percec, W. Shinoda, M. L. Klein Macromolecules, 54, 1599-1610 (2021)
DOI:10.1021/acs.macromol.0c02398
15. Seipin accumulates and traps diacylglycerols and triglycerides in its ring-like structure
V. Zoni, R. Khaddaj, I. Lukmantara, W. Shinoda, H. Yang, R. Schneiter, S. Vanni Proc. Natl.
Acad. Sci. U.S.A. 118, e2017205118 (2021)
DOI:10.1073/pnas.2017205118
16. Hemimicelle formation of semi-ﬂuorocarbon chains at air–water interface: coarse-grained molecular dynamics study with an extension of the SPICA force ﬁeld
H. O. S. Yadav, S. Harada, A. Kuo, S. Urata, W. Shinoda, Mol. Phys. e1910355 (2021)
DOI:10.1080/00268976.2021.1910355

SHINOHARA, Yasushi [ C class; 3000 (B), 0 (C) ] (113)— First-principles calculations for light absorption of crystalline solids— First-principles calculations for nonlinear light absorption of insulators
1. Detecting electron-phonon coupling during photoinduced phase transition
Takeshi Suzuki, Yasushi Shinohara, Yangfan Lu, Mari Watanabe, Jiadi Xu, Kenichi L. Ishikawa,
Hide Takagi, Minoru Nohara, Naoyuki Katayama, Hiroshi Sawa, Masami Fujisawa, Teruto Kanai,
Jiro Itatani, Takashi Mizokawa, Shik Shin, and Kozo Okazaki, Phys. Rev. B 103, L121105(2021).
DOI:10.1103/PhysRevB.103.L121105

SHIOMI, Junichiro [ C class; 7200 (B), 1100 (C) ] (232)— Development of Thermal Functional Materials Using Materials Informatics
1. Phonon transport in multiphase nanostructured silicon fabricated by high-pressure torsion
C. Shao, K. Matsuda, S. Ju, Y. Ikoma, M. Kohno, and J. Shiomi, J. Appl. Phys. 129, 085101(2021).
DOI:10.1063/5.0037775

390

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

Scalable monolayer-functionalized nanointerface for thermal conductivity enhancement in copper/diamond composite
B. Xu, S-W. Hung, S. Hu, C. Shao, R. Guo, J. Choi, T. Kodama, F-R. Chen, and J. Shiomi
Carbon, 175, 299-306 (2021).
DOI:10.1016/j.carbon.2021.01.018

3.

Ultimate impedance of coherent heat conduction in van der Waals graphene-MoS2 heterostructures
S. Hu, S. Ju, J. Guo, B. Xu, M. Ohnishi, and J. Shiomi, Mater. Today Phys. 16, 100324 (2021).
DOI:10.1016/j.mtphys.2020.100324

4.

Designing thermal functional materials by coupling thermal transport calculations and machinelearning
Shenghong Ju, Shuntaro Shimizu, Junichiro Shiomi Journal of Applied Physics, 128, 161102(2020).
DOI:10.1063/5.0017042

5.

Revisiting thermal conductivity and interface conductance at the nanoscale
B. Davier, P Dollfus, S. Volz, J. Shiomi, J Saint-Martin , 175, (2020).

6.

Modulation of Interfacial Thermal Transport between Fumed Silica Nanoparticles by Surface
Chemical Functionalization for Advanced Thermal Insulation
Takashi Kodama, Nobuhiro Shinohara, Shih-Wei Hung, Masanao Obori, Donguk, Suh, Junichiro
Shiomi ACS Appl. Mater. Interfaces, 13, 15 (2021).
DOI:10.1021/acsami.0c11066

7.

Run Hu, Sotaro Iwamoto, Lei Feng, Shenghong Ju, Shiqian Hu, Masato Ohnishi, Naomi Nagai,
Kazuhiko Hirakawa, Junichiro Shiomi
Machine-learning-optimized aperiodic superlattice minimizes coherent phonon heat conduction
Physical Review X, 10, 2 (2020).
DOI:10.1103/PhysRevX.10.021050

8.

Machine learning analysis of tunnel magnetoresistance of magnetic tunnel junctions with disordered MgAl2O4
Shenghong Ju, Yoshio Miura, Kaoru Yamamoto, Keisuke Masuda, Ken-ichi Uchida, Junichiro
Shiomi Physical Review Research, 2, 023187 (2020).
DOI:10.1103/PhysRevResearch.2.023187

9.

Two-Path Phonon-Interference Resonance Induces a Stop Band in Silicon Crystal Matrix byEmbedded Nanoparticles Array
Shiqian Hu, Lei Feng, Shao Cheng, Yuriy Kosevich, Junichiro Shiomi Physical Review B, 102,024301 (2020).
DOI:10.1103/PhysRevB.102.024301

10. Design of highly-selective radiative-cooling structure accelerated by materials informatics
Jiang Guo, Shenghong Ju, Junichiro Shiomi Optics Letters, 45, 343 (2020).
DOI:10.1364/OL.45.000343

SHIRAI, Tatsuhiko [ B class; 700 (B), 0 (C) ] (297, 298)
— Quantum annealing with inhomogeneous ﬂuctuations— Universal properties of non-equilibrium steady states
1. Resolving a Discrepancy between Liouvillian Gap and Relaxation Time in Boundary-DissipatedQuantum Many-Body Systems
T. Mori and T. Shirai, Phys. Rev. Lett. 125 (2020) 230604.

391

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1103/PhysRevLett.125.230604
2.

Thermalization in open many-body systems based on eigenstate thermalization hypothesis
T. Shirai and T. Mori, Phys. Rev. E 101 (2020) 042116.
DOI:10.1103/PhysRevE.101.042116

3.

Guiding Principle for Minor-Embedding in Simulated-Annealing-Based Ising Machines
T. Shirai, S. Tanaka, and N. Togawa, IEEE Access 8 (2020), 210490
DOI:10.1109/ACCESS.2020.3040017

4.

Tensor-network approach to thermalization in open quantum many-body systems
H. Nakano, T. Shirai, and T. Mori, Phys. Rev. E, in press.

5.

Exact bounds for dynamical critical exponents of transverse-ﬁeld Ising chains with a correlateddisorderT. Shirai, and S. Tanaka, submitted to Annals of Physics

SHIRAISHI, Kenji [ C class; 6600 (B), 1050 (C) ] (66, 67)— First Principles Studies on Atomic and Electronic Structures of Impurity-screw dislocation complexes
in Gan— Theoretical Studies on Semiconductor MOVPE Growth Based on Multi-Physics Simulation
1. Screw dislocation that converts p-type GaN to n-type: Microscopic study on Mg condensationand leakage current in p-n diodes
T. Nakano, Y. Harashima, K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa, S. Usami, N.
Mayama, K. Toda, A. Tanaka, Y. Honda, and H. Amano, Appl. Phys. Lett. 117, 012105 (2020).
DOI:10.1063/5.0010664
2.

Theoretical study on the eﬀect of H2 and NH3 on trimethylgallium decomposition process in GaN
MOVPE
S. Sakakibara, K. Chokawa, M. Araidai, A. Kusaba, Y. Kangawa, and K. Shiraishi, Jpn. J. Appl.
Phys. 60, 045507 (2021).

SHUDO, Ken-ichi [ C class; 1000 (B), 400 (C) ] (139, 140)
— Optical gaps of metastable Ga2O3 and GaN with impurity doping eﬀect— Optical gaps of metastable Ga2O3 structures modulated by impurity dope
1. Modulation of the optical absorption edge of ϵ- and κ-Ga2 O3 due to Co impurities caused by band
structure changes: Work function measurements and ﬁrst-principle calculations
K. Yamanaka, H. Raebiger, K. Mukai and K. Shudo, J. Appl. Phys. 127, 065701/1-9 (2020).
DOI:10.1063/1.5134521

SUGINO, Osamu [ E class; 21000 (B), 4150 (C) ] (48)
— Simulation of electrochemical interfaces— Computational hydrogenomics
1. Dopant arrangements in Y-doped BaZrO3 under processing conditions and their impact on proton
conduction: a large-scale ﬁrst-principles thermodynamics study
Shusuke Kasamatsu, Osamu Sugino, Takafumi Ogawa, and Akihide Kuwabara, J. Mater. Chem.
A 8, 12674-12686 (2020).
DOI:10.1039/D0TA01741H
2.

Quantum-Mechanical Hydration Plays Critical Role in the Stability of Fireﬂy Oxyluciferin Isomers: State-of-the-art Calculations of the Excited States
Y. Noguchi, M. Hiyama, M. Shiga, H. Akiyama, O. Sugino, J. Chem. Phys. (2020) 153, 201103

392

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1063/5.0031356
3.

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at
electriﬁed solid-liquid interfaces
K. Sakaushi, T. Komeda, S. Hammes-Schiﬀer, M. M. Melander and O. Sugino Phys. Chem.
Chem. Phys. 22, 19401-19442 (2021).
DOI:10.1039/d0cp02741c

4.

Hydrogen at Electrochemical Interfaces
O. Sugino J. Phys. Soc. Jpn. 89, 051013 (2020).
DOI:10.7566/JPSJ.89.051013

5.

Surface-state Coulomb repulsion accelerates a metal-insulator transition in topological semimetal
nanoﬁlms
S. Ito, M. Arita, J. Haruyama, B. Feng, W. -C. Chen, H. Namatame, M. Taniguchi, C. -M. Cheng,
G. Bian, S. -J. Tang, T. -C. Chiang, O. Sugino, F. Komori and I. Matsuda Science Advances 6,
eaaz5015 (2020).
DOI:10.1126/sciadv.aaz5015

6.

Challenge of advanced low temperature fuel cells based on high degree of freedom of group 4 and5 metal oxides
A. Ishihara, S. Tominaka, S. Mitsushima, H. Imai, O. Sugino and K.-I. Ota Curr. Op. ElectroChem.
DOI:10.1016/j.coelec.2020.03.005

7.

Completing density functional theory by machine learning hidden messages from molecules
R. Nagai, R. Akashi and O. Sugino npj Comput. Mater. 6, 43 (2020).
DOI:10.1038/s41524-020-0310-0

8.

First-Principles Calculation of Copper Oxide Superconductors That Supports the KamimuraSuwa Model
H. Kamimura, M. Araidai, K. Ishida, S. Matsuno, H. Sakata, K. Shiraishi, O. Sugino and J.-S.
Tsai Condensed Matter 5, 69 (2020).
DOI:10.3390/condmat5040069

SUWA, Hidemaro [ C class; 7800 (B), 550 (C) ] (231)— Giant magnetic response of hidden SU(2) symmetric antiferromagnets induced by impurity disorder— Impurity eﬀect on giant magnetic response of a two-dimensional antiferromagnet
SUZUKI, Takafumi [ C class; 4200 (B), 650 (C) ] (250)— Ground state phase diagram of extended Kitaev model II— Ground-state phase diagram of extended Kitaev model on a honeycomb lattice
1. Ground-state properties of the K–Γ model on a honeycomb lattice
Takuto Yamada, Takafumi Suzuki and Seiichiro Suga, Phys. Rev. B 102, 024415 (2020).
DOI:10.1103/physrevb.102.024415
2.

Frustration-induced supersolid phases of extended Bose-Hubbard model in the hard-core limit
Wei-Lin Tu, Huan-Kuang Wu and Takafumi Suzuki J. Phys: Condens. Matter 32, 455401 (2020).
DOI:10.1088/1361-648x/aba383

SUZUKI, Yuji [ C class; 3600 (B), 0 (C) ] (101)— Development of High-performance Polymer Electret Using Quantum Chemical Analysis— Development of High-performance Polymer Electret with the Aid of Machine Learning

393

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

1.

Solid-state Electron Aﬃnity Analysis of Amorphous Fluorinated Polymer Electret
Kim, S., Melnyk, A., Andrienko, D., and Suzuki, Y., J. Phys. Chem. B, 124, 46, 10507-10513(2020)

2.

Investigation of Amorphous Fluorinated Polymer for Bipolar Electret Based on Solid-state Quantum Chemical Analysis
Mao, Z., Zhang, Y., Suzuki, K., and Suzuki, Y. 電気学会誘電・絶縁材料研究会, DEI-20-090 (2020).

TAKAHASHI, Osamu [ C class; 200 (B), 250 (C) ] (179)— Electronic state of organic compounds in aqueous solution
1. Sub-molecular structural relaxation at physisorbed van der Waals interface with monolayer organic single crystal semiconductors
A. Yamamura, H. Fujii, H. Ogasawara, D. Nordlund, O. Takahashi, Y. Kishi, H. Ishii, N. Kobayashi,
N. Niitsu, B. Blülle, T. Okamoto, Y. Wakabayashi, S. Watanabe, J. Takeya Communications
Physics, 3(1), 20/1-8 (2020)
2.

Site-speciﬁcity reduction during Auger decay following Si:2p photoionization in Cl3SiSi(CH3)3
vapor: Interatomic-Coulombic-decay-like process
S. Nagaoka, O. Takahashi, Y. Hikosaka Chem. Phys. 534, 110756/1-7 (2020)

3.

Soft X-ray Absorption Spectroscopy Probes OH-π Interactions in Complex Polymer Systems
H. Yamane, M. Oura, O. Takahashi, P. Fons, P. R. Varadwaj, Y. Shimoi, M. Ohkubo, T. Ishikawa,N. Yamazaki, K. Hasegawa, K. Takagi, T. Hatsui J. Phys. Chem. C 124, 9622-9627 (2020)

4.

Dissociation and ionization dynamics of CF3I and CH3I molecules via pump and probe experiments with using soft X-ray free-electron laser
T. Gejo, T. Nishie, T. Nagayasu, K. Tanaka, Y. Tanaka, A. Niozu, K. Nagaya, R. Yamamura, N.
Futamata, T. Suenaga, O. Takahashi, T. Togashi, S. Owada, H. Fujise, A. Verna, M. Yabashi, M.
Oura J. Phys. B, in press

5.

Photoemission from the gas phase using soft x-ray fs pulses: An investigation of the space-charge
eﬀects
A. Verna, G. Stefani, F. Oﬃ, T. Gejo, Y. Tanaka, K. Tanaka, T. Nishie, K. Nagaya, A. Niozu, R.
Yamamura, T. Suenaga, O. Takahashi, H. Fujise, T. Togashi, M. Yabashi, M. Oura New J Phys.
22, 123029/1-13 (2020)

6.

Fragmentation pathways of methylbenzoate cations following core excitation: theoretical approach
using graph theory
N. Futamata, R. Yamamura; D. T. Ha, O. Takahashi Chem. Phys. Lett. 766, 138316/1-6 (2021)

TAMURA, Ryo [ B class; 500 (B), 100 (C) ] (301, 343)
— Eﬀective model estimation with error bars
1. Data Integration for Accelerated Materials Design via Preference Learning
X. Sun, Z. Hou, M. Sumita, S. Ishihara, R. Tamura, and K. Tsuda New Journal of Physics 22(2020) 055001.
2.

Experimental Establishment of Phase Diagrams Guided by Uncertainty Sampling: An Application
to the Deposition of Zn–Sn–P Films by Molecular Beam Epitaxy
R. Katsube, K. Terayama, R. Tamura, and Yoshitaro Nose ACS Materials Letters 2 (2020) 571.

3.

Optimization of Heterogeneous Ternary Li3PO4-Li3BO3-Li2SO4 Mixture for Li-ion Conductivity
by Machine Learning
K. Homma, Y. Liu, M. Sumita, R. Tamura, N. Fushimi, J. Iwata, K. Tsuda, and C. Kaneta The

394

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Journal of Physical Chemistry C 124 (2020) 12865.
4.

Pushing property limits in materials discovery via boundless objective-free exploration
K. Terayama, M. Sumita, R. Tamura, D. T. Payne, M. K. Chahal, S. Ishihara, and K. Tsuda
Chemical Science 11 (2020) 5959.

5.

Data-driven determination of a spin Hamiltonian of KCu4 P3 O12 with uncertainty
R. Tamura, K. Hukushima, A. Matsuo, K. Kindo, and M. Hase, Physical Review B 101 (2020)
224435.

6.

Materials informatics approach to understand aluminum alloys
R. Tamura, M. Watanabe, H. Mamiya, K. Washio, M. Yano, K. Danno, A. Kato, and T. Shoji
Science and Technology of Advanced Materials 21 (2020) 540.

7.

Dynamic Observation and Theoretical Analysis of Initial O2 Molecule Adsorption on Polar andm-Plane Surfaces of GaN
M. Sumiya, M. Sumita, Y. Asai, R. Tamura, A. Uedono, and A. Yoshigoe The Journal of Physical
Chemistry C 124 (2020) 25282.

8.

Machine learning-driven optimization in powder manufacturing of Ni-Co based superalloy
R. Tamura, T. Osada, K. Minagawa, T. Kohata, M. Hirosawa, K. Tsuda, and K. Kawagishi
Materials & Design 198 (2021) 109290.

9.

Mechanomics Biomarker for Cancer Cells Unidentiﬁable through Morphology and Elastic Modulus
H. Wang, H. Zhang, B. Da, D. Lu, R. Tamura, K. Goto, I. Watanabe, D. Fujita, N. Hanagata,
J. Kano, T. Nakagawa, and M. Noguchi Nano Letters 21 (2021) 1538.

10. Black-Box Optimization for Automated Discovery
K. Terayama, M. Sumita, R. Tamura, and K. Tsuda Accounts of Chemical Research 54 (2021)
1334.

TANAKA, Shu [ B class; 400 (B), 100 (C) ] (310)
Building Algorithms for Ising Machines
1. Guiding Principle for Minor-Embedding in Simulated-Annealing-Based Ising Machines
T. Shirai, S. Tanaka, and N. Togawa, IEEE Access 8 210490 (2020).
2.

How to Reduce the Bit-width of an Ising Model by Adding Auxiliary Spins
D. Oku, M. Tawada, S. Tanaka, and N. Togawa to appear in IEEE Transactions on Computers.

3.

Solving Constrained Slot Placement Problems Using an Ising Machine and Its Evaluations
S. Kanamaru, K. Kawamura, S. Tanaka, Y. Tomita, and N. Togawa IEICE Transactions on
Information and Systems 104 226 (2021).

4.

PyQUBO: Python Library for Mapping Combinatorial Optimization Problems to QUBO Form
M. Zaman, K. Tanahashi, and S. Tanaka to appear in IEEE Transactions on Computers.

5.

Exact bounds for dynamical critical exponents of transverse-ﬁeld Ising chains with a correlateddisorderT. Shirai and S. Tanaka, Annals of Physics, Accepted.

6.

Mapping Induced Subgraph Isomorphism Problems to Ising Models and Its Evaluations by an
Ising Machine
N. Yoshimura, M. Tawada, S. Tanaka, J. Arai, S. Yagi, H. Uchiyama, and N. Togawa IEICE
Transactions on Information and Systems 104 481 (2021).

395

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

TANAMOTO, Tetsufumi [ B class; 200 (B), 50 (C) ] (321)— All to all connections in two dimensional qubit array with two-body interactions aiming at quantum
annealing machine
1. Robustness of cluster states and surface code states against random local ﬁelds
T. Tanamoto, M. Ueda, arXiv:1910.05649
2.

Generation of all-to-all connections in a two-dimensional qubit array with two-body interactions
T. Tanamoto Journal of Applied Physics 129 (1), 014307 (2021)
DOI:10.1063/5.0033173

TATENO, Michio [ B class; 700 (B), 0 (C) ] (293, 295)
— Coarsening mechanism in mass-conserved reaction diﬀusion systems— Multicellular simulation by phase ﬁeld method
1. Power-law coarsening in network-forming phase separation governed by mechanical relaxation
M. Tateno and H. Tanaka, Nat. Commun. 12 (2021) 1.
DOI:10.1038/s41467-020-20734-8
2.

Interfacial-curvature-driven coarsening in mass-conserved reaction-diﬀusion systems
M. Tateno and S. Ishihara, Phys. Rev. Res. under review.

TATETSU, Yasutomi [ C class; 4600 (B), 850 (C) ] (81)— First-principles study on grain boundaries in Ga-doped permanent magnets— First-principles study on grain boundaries with multiple subphases in permanent magnets
1. First-principles study on magnetism of a crystalline grain-boundary phase in Nd–Fe–B permanent
magnets
Y. Ainai, K. Sonju, Y. Tatetsu, and Y. Gohda, Jpn. J. Appl. Phys. 59 (2020) 060904.

TERAO, Takamichi [ B class; 600 (B), 150 (C) ] (290)— Molecular simulation of colloidal particles
1. Wave propagation in double-negative acoustic metamaterial multilayers
T. Terao, Proceedings of 14th international congress on artiﬁcial materials for novel wave phenomena (2020), in press.
2.

Anomalous microion distribution of concentrated electrolytes in the underscreening regime: Monte
Carlo simulations
T. Terao, Mol. Phys. 119, e1831634 (2021).

TERASAWA, Asako [ C class; 1400 (B), 300 (C) ] ()— ﬁrst-principles calculation of exchange coupling constants and investigation of interface magnetism
for various phases and their interfaces of permanent magnets
TODO, Synge [ C class; 5200 (B), 1500 (C) ] (238, 345)
— Topological Order and Quantum Dynamics in Quantum Many-body Systems
1. Anisotropic tensor renormalization group
D. Adachi, T. Okubo, and S. Todo Phys. Rev. B 102, 054432 (7pp) (2020).
DOI:10.1103/PhysRevB.102.054432
2.

Sequential minimal optimization for quantum-classical hybrid algorithms
K. M. Nakanishi, K. Fujii, and S. Todo Phys. Rev. Research 2, 043158 (10pp) (2020)

396

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1103/PhysRevResearch.2.043158
3.

Multithreaded event-chain Monte Carlo with local times
B. Li, S. Todo, A. C. Maggs, and W. Krauth Comp. Phys. Comm. 261, 107702 (10pp) (2021)
DOI:10.1016/j.cpc.2020.107702

4.

Bond-weighted Tensor Renormalization GroupD. Adachi, T. Okubo, and S. Todo arXiv:2103.00372

5.

Neural Network Approach to Construction of Classical Integrable Systems
F. Ishikawa, H. Suwa, and S. Todo arXiv:2011.01679

TOHYAMA, Takami [ C class; 3800 (B), 550 (C) ] (204)— Time-dependent DMRG study of spectral shape in the optical conductivity of Mott insulators— Time-dependent DMRG study of spectral shape in the optical conductivity of two-dimensional Hubbard
model
1. Characterization of photoexcited states in the half-ﬁlled one-dimensional extended Hubbard modelassisted by machine learning
K. Shinjo, S. Sota, S. Yunoki, and T. Tohyama, Phys. Rev. B 101, (2020) 195136.
2.

Cluster-Based Haldane States in Spin-1/2 Cluster Chains
T. Sugimoto, K. Morita, and T. Tohyama, Phys. Rev. Research 2, (2020) 023420.

3.

Spin dynamics in the t-t′ -J model: Dynamical density-matrix renormalization group study
T. Tohyama, S. Sota, and S. Yunoki, J. Phys. Soc. Jpn. 89, (2020) 124709.

4.

Eﬀect of phase string on single-hole dynamics in the two-leg Hubbard ladder
K. Shinjo, S. Sota, and T. Tohyama, Phys. Rev. B 103, (2021) 035141.

TONEGAWA, Takashi [ B class; 700 (B), 0 (C) ] (291)— Numerical Study of the One-Dimensional Quantum Spin Systems with Spatial Structures
TSUNEYUKI, Shinji [ C class; 6600 (B), 1100 (C) ] (64)
— Development of data assimilation method for crystal structure prediction and its application tohydrogen-containing compounds— Prediction of hydrogen function by advanced calculation of solids containing hydrogen
1. Eﬀect of spin ﬂuctuations on superconductivity in V and Nb: A ﬁrst-principles study
K.Tsutsumi, Y. Hizume, M.Kawamura, R. Akashi, S. Tsuneyuki, Phys. Rev. B 102 (2020)
214515.
DOI:10.1103/PhysRevB.102.214515
2.

実験とシミュレーションのデータ同化に基づく効率的結晶構造決定濱田幾太郎、常行真司 セラミックス 56 (2021) 100.

3.

水素の先端計算による水素機能の高精度解析
常行真司 まてりあ 60 (2021) 176.
DOI:10.2320/materia.60.176

4.

不完全な粉末回折実験データを用いたデータ同化結晶構造探索
常行真司「マテリアルズ・インフォマティクス開発事例最前線」第 3 編第１章第２節 (エヌ・ティー・エス, 2021) 101-109.

397

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

TSURUTA, Kenji [ C class; 1200 (B), 700 (C) ] (134)— Hybrid Ab-Initio/Machine-Learning Optimization of Nano Interfaces and Molecular Structures
1. Characterization of the Σ5(210) / [001] Grain Boundary of Methyl-Ammonium Lead Triiodide
Perovskite using Density Functional Theory
M. A. A. Asad and K. Tsuruta Trans. Mater. Res. Soc. Jpn. 45, 67 (2020).
2.

A mechanistic investigation of moisture-induced degradation of methylammonium lead iodide
M. Hada, M. A. A. Asad, M. Misawa, Y. Hasegawa, R. Nagaoka, H. Suzuki, R. Mishima, H. Ota,
T. Nishikawa, Y. Yamashita, Y. Hayashi, and K. Tsuruta, App. Phys. Lett. 117, 253304 (2020).

3.

Optimization of Molecular Characteristics via Machine Learning Based on Continuous Representation of Molecules
K. Sato and K. Tsuruta Mater. Sci. Forum 1016, 1492 (2021).

UCHIDA, Takashi [ B class; 200 (B), 100 (C) ] (320)— Multiple helical spin density waves in inversion-symmetric itinerant magnets— Multiple-Q states in two-dimensional itinerant magnets
UMEMOTO, Koichiro [ B,C class; 2300 (B), 450 (C) ] (124, 126)
— First principles study of eﬀect of Al impurity on the post-post-perovskite transitions— Order-disorder transition in ultrahigh-pressure phase of the Na-Mg-F system
WATANABE, Haruki [ B class; 800 (B), 200 (C) ] ()— Comprehensive material search based on symmetry indicators
WATANABE, Hiroshi [ B class; 1000 (B), 150 (C) ] (281)— Code Optimization using Machine Learning on Parallel Computer— Molecular Dynamics Study of Crown Formation During the Splash
WATANABE, Hiroshi [ B class; 300 (B), 0 (C) ] (218)— Study for stripe order and superconductivity in high-Tc cuprates by variational Monte Carlo method
WATANABE, Satoshi [ C class; 9200 (B), 1300 (C) ] (56)
— Analyses related to atomic structures and atom dynamics at complex structures such as surfaces
interfaces and defects
1. Straintronic eﬀect for superconductivity enhancement in Li-intercalated bilayer MoS2
P. Mano, E. Minamitani, and S. Watanabe Nanoscale Adv. 2, 3150 (2020).
DOI:10.1039/D0NA00420K
2.

Prediction of viscosity behavior in oxide glass materials using cation ﬁngerprints with artiﬁcial
neural networks
J. Hwang, Y. Tanaka, S. Ishino, and S. Watanabe Sci. Tech. Adv. Mater. 21, 492 (2020).
DOI:10.1080/14686996.2020.1786856

3.

Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals(Ca, Sr, Ba)
N. H. Shimada, E. Minamitani, and S. Watanabe, J. Phys. Condensed Matter 32, 435002 (2020).
DOI:10.1088/1361-648X/aba674

4.

Eﬀects of density and composition on the properties of amorphous alumina: A high-dimensional
neural network potential study
W. Li, Y. Ando, and S. Watanabe J. Chem. Phys. 153, 164119 (2020).
DOI:10.1063/5.0026289

398

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.

High-dimensional neural network atomic potentials for examining energy materials: some recent
simulations
S. Watanabe, W. Li, W. Jeong, D. Lee, K. Shimizu, E. Mimanitani, Y. Ando, and S. Han, J.
Phys. Energy 3, 012003 (2021).
DOI:10.1088/2515-7655/abc7f3

6.

Nickel-Catalyzed Acyl Group Transfer of o-Alkynylphenol Esters Accompanied by C-O Bond Fission for Synthesis of Benzo[b]furan
R. Doi, K. Shimizu, Y. Ikemoto, M. Uchiyama, M. Koshiba, A. Furukawa, K. Maenaka, S. Watanabe, and Y. Sato ChemCatChem 13, 1 (2021).
DOI:10.1002/cctc.202001949

7.

ニューラルネットワークを用いた原子間ポテンシャルの材料科学における応用事例
清水康司, 渡邉聡, 日本神経回路学会誌 28, 3 (2021).
DOI:10.3902/jnns.28.3

8.

Tuning the Schottky Barrier Height at the Interfaces of Metals and Mixed Conductors
K. Nishio, T. Shirasawa, K. Shimizu, N. Nakamura, S. Watanabe, R. Shimizu, and T. Hitosugi,
ACS Appl. Mater. Interfaces 13, 15746 (2021).
DOI:10.1021/acsami.0c18656

9.

Phase stability of Au-Li binary systems studied using neural network potential
K. Shimizu, E. F. Arguelles, W. Li, Y. Ando, E. Minamitani, and S. Watanabe, Phys. Rev. B
103, 094112 (2021).
DOI:10.1103/PhysRevB.103.094112

YAMADA, Atsuo [ C class; 2000 (B), 750 (C) ] (123)— First principles analyses on novel materials for secondary batteries
1. Theoretical analysis of electrode-dependent interfacial structures on hydrate-melt electrolytes
N. Takenaka, T. Inagaki, T. Shimada, Y. Yamada, A. Yamada J. Chem. Phys. 152, 124706(2020).
DOI:10.1063/5.0003196
2.

Impact of anion asymmetry on local structure and supercooling behavior of water-in-salt electrolytes
D. Reber, N. Takenaka, R.-S. Kuhnel, A. Yamada, C. Battaglia J. Phys. Chem. Lett. 11, 4720
(2020).
DOI:10.1021/acs.jpclett.0c00806

3.

Does spinel serve as a rigid framework for oxygen redox?
X. M. Shi, E. Watanabe, M. Okubo, A. Yamada, Chem. Mater. 32, 7181 (2020).
DOI:10.1021/acs.chemmater.0c00599

4.

First-principles study on the cation-dependent electrochemical stabilities in Li/Na/K hydratemelt electrolytes
K. Miyazaki. N. Takenaka, E. Watanabe, Y. Yamada, Y. Tateyama, A. Yamada ACS Appl.
Mater. Interfaces 12, 42734 (2020).
DOI:10.1021/acsami.0c10472

YAMADA, Atsushi [ C class; 0 (B), 200 (C) ] (219)— Studies of the superconductivity and magnetic states in the strongly correlated electron systems using
Hubbard models.

399

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

YAMADA, Masahiko [ B class; 300 (B), 50 (C) ] (317)— Numerical simulation of the spin Seebeck eﬀect in Kitaev spin liquids
YAMAGUCHI, Naoya [ B,C class; 1000 (B), 150 (C) ] (150)— First-principles Analysis of Band Dispersion in Bulk Insulators/Semiconductors Under Finite Electric
Fields by Using the LCPAO Method— First-principles Calculation of Electric Field Eﬀects in Spin-to-charge Conversion Materials
1. Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations
M. Nur, N. Yamaguchi, and F. Ishii, Materials 13, 4444 (2020).
DOI:10.3390/ma13194444

YAMAJI, Youhei [ E class; 19000 (B), 3000 (C) ] (187, 188)
— Numerical studies of quantum spin liquid candidates by highly accurate ab initio eﬀective hamiltonians— Numerical studies of quantum spin liquids by quantum mutual information
YAMASHITA, Tomoki [ C class; 3000 (B), 600 (C) ] (99)
— Development of surface and interface structure prediction methods
1. CrySPY: a crystal structure prediction tool accelerated by machine learning
T. Yamashita, S. Kanehira, N. Sato, H. Kino, K. Terayama, H. Sawahata, T. Sato, F. Utsuno, K.
Tsuda, T. Miyake, and T. Oguchi, submitted to Sci. Technol. Adv. Mater.:Methods

YAMAUCHI, Kunihiko [ C class; 4400 (B), 650 (C) ] (87)
— First-principles electronic structure calculations of non-centrosymmetric antiferromagnets
1. Impact of Inter-site Spin-Orbit Coupling on Perpendicular Magnetocrystalline Anisotropy in
Cobalt-Based Thin Films
Thi Phuong Thao Nguyen, Kunihiko Yamauchi, Kohji Nakamura, and Tamio Oguchi Journal of
the Physical Society of Japan
DOI:10.7566/JPSJ.89.114710

YANAGISAWA, Susumu [ C class; 4600 (B), 350 (C) ] (91)
— First-principles investigation on the electronic properties of polymer organic semiconductors— First-principles theoretical study on the electronic structure and interface gap states of organic semiconductor polymers
1. Quantitative analysis of the electrostatic and electronic polarization energies in molecularly mixed
ﬁlms of organic semiconductors
Y. Uemura, S. A. Abd-Rahman, S. Yanagisawa, and H. Yoshida, Phys. Rev. B 102, 125302(2020).
DOI:10.1103/PhysRevB.102.125302

YANAGISAWA, Takashi [ B class; 600 (B), 150 (C) ] (216)— Numerical study of strongly correlated electron systems— Study of new quantum phenomena in correlated electron systems
1. Phase diagram of cuprate high-temperature superconductors based on the optimization Monte
Carlo method
T. Yanagisawa, M. Miyazaki, K. Yamaji, Modern Phys. Lett. B34 (2020) 2040046.
2.

Phase diagram and mechanism of superconductivity in strongly correlated electrons
T. Yanagisawa, M. Miyazaki, K. Yamaji, J. Super. Novel Magne. 33 (2020) 2355.

3.

Electronic structure of novel superconductor doped ZrPSe
I. Hase, T. Yanagisawa, H. Kito et al. J. Phys. Conf. Ser. 1590 (2020) 012008.

400

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

4.

Three-dimensional topological insulator in pyrochlore oxides
I. Hase, T. Yanagisawa Symmetry 12 (2020) 1076.

5.

Zero-energy modes, fractional fermion numbers and the index theorem in a vortex-idirac fermion
systemT. Yanagisawa Symmetry 12 (2020) 373.

6.

Phase diagram of the three-band d-p model
T. Yanagisawa, M. Miyazaki, K. Yamaji, EPL in press

7.

On the kinetic-energy driven superconductivity in the two-dimensional Hubbard model
T. Yanagisawa, M. Miyazaki, K. Yamaji, Condensed Matter 6 (2021) 12.

8.

Enhancement of superconductivity due to kinetic energy eﬀect in the strongly correlated phase in
the two-dimensional Hubbard model
T. Yanagisawa, Physics Letters A 403 (2021) 127382.

9.

Electronic structure of novel superconductor (Ca1−x Srx )Pd3 P
I. Hase, T. Yanagisawa, A. Iyo et al. J. Phys. Conf. Ser. in press

10. Renormalization group theory of generalized multi-vertex sine-Gordon model
T. Yanagisawa Prog. Theor. Exper. Phys. 2021 (2021) 033A01

YASUDA, Chitoshi [ B class; 900 (B), 150 (C) ] (282)— Magnetism in the multiple-spin exchange model on the honeycomb lattice
YOKO, Akira [ B,C class; 5100 (B), 650 (C) ] (78)
— First-principles calculation for low-temperature oxygen transfer in metal oxide— First-principles calculation of oxygen storage capacity and structural distortion of metal doped ceriumoxide— Oxidative reaction of CH4 on CeO2 (100)
1. Atomistic Origin of High-Concentration Ce3+ in 100-Faceted Cr-Doped CeO2 Nanocrystals
X. Hao, A. Yoko, K. Inoue, Y. Xu, M. Saito, C. Chen, G. Seong, T. Tomai, S. Takami, A.L.
Shluger, B. Xu, T. Adschiri, Y. Ikuhara, Acta Materialia. 203, 116473 (2021).
DOI:10.1016/j.actamat.2020.11.015

YOSHIDA, Tsuneya [ C class; 7200 (B), 0 (C) ] (199)— Bulk-edge correspondence for non-Hermitian topological systems— Correlation eﬀects on non-Hermitian topological states
1. Mirror skin eﬀect and its electric circuit simulation
Tsuneya Yoshida, Tomonari Mizoguchi, and Yasuhiro Hatsugai, Phys. Rev. Research 2, 022062(2020).
DOI:10.1103/PhysRevResearch.2.022062
2.

Fate of fractional quantum Hall states in open quantum systems: Characterization of correlated
topological states for the full Liouvillian
Tsuneya Yoshida, Koji Kudo, Hosho Katsura, and Yasuhiro Hatsugai, Phys. Rev. Research 2,033428 (2020).
DOI:10.1103/PhysRevResearch.2.033428

3.

Chiral edge modes in game theory: a kagome network of rock-paper-scissors
Tsuneya Yoshida, Tomonari Mizoguchi, Yasuhiro Hatsugai, arXiv:2012.05562.

401

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

4.

Real-space dynamical mean ﬁeld theory study of non-Hermitian skin eﬀect for correlated systems:
Analysis based on pseudospectrum
Tsuneya Yoshida, Phys. Rev. B 103, 125145 (2021).
DOI:10.1103/PhysRevB.103.125145

5.

Bulk-edge correspondence of classical diﬀusion phenomena
Tsuneya Yoshida, Yasuhiro Hatsugai Sci. Rep. 11, 888 (2021).
DOI:10.1038/s41598-020-80180-w

6.

Exceptional points in the one-dimensional Hubbard model
Roman Rausch, Robert Peters, and Tsuneya Yoshida New J. Phys. 23, 013011 (2021).
DOI:10.1088/1367-2630/abd35e

7.

Square-root topological phase with time-reversal and particle-hole symmetry
Tsuneya Yoshida, Tomonari Mizoguchi, Yoshihito Kuno, Yasuhiro Hatsugai arXiv: 2103.11305.

8.

Machine Learning of Mirror Skin Eﬀects in the Presence of Disorder
Hiromu Araki, Tsuneya Yoshida, and Yasuhiro Hatsugai J. Phys. Soc. Jpn. 90, 053703 (2021).
DOI:10.7566/JPSJ.90.053703

YOSHIDOME, Takashi [ C class; 800 (B), 450 (C) ] (276, 277)
— A Method for Analyzing Protein Dynamics: A Hybrid of Cryo-Electron Microscopy Experiment andMolecular Simulation— A theoretical study for thermal unfolding of proteins with quite similar native structure
1. F1-ATPase Rotation and Its Inhibition from the Viewpoint of Solvent Entropy
T. Yoshidome, Chemical Physics Letters, 757, 137886/1-6 (2020).

YOSHIOKA, Nobuyuki [ B class; 500 (B), 50 (C) ] (305)— Developing numerical tool for open quantum dynamics based on neural networks
1. Neural-Network Quantum States for the Electronic Structure of Real Solids
N. Yoshioka, W. Mizukami, and F. Nori, submitted to Communications Physics
2.

Purifying Deep Boltzmann Machines for Thermal Quantum States
Y. Nomura, N. Yoshioka, and F. Nori, submitted to Phys. Rev. Lett.

402

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo◦ A classSince this class is for trial use, research reports are not required.
When other classes are also used, their publications are shown in the list of B–E classes.
Then, the pages of their reports and publications are given in ( ).
AKIYAMA, Ryota [ A class; 100 (B), 50 (C) ] ()— Band calculation in metal-intercalated graphene
ARUGA, Tetsuya [ A class; 100 (B), 50 (C) ] (351)— Electronic structure and interaction at the interface of π-electron organic molecules and metals
CHIBA, Takahiro [ A class; 100 (B), 50 (C) ] ()— Band structure and spin texture of Bi-Te/ferromagnetic-metal interface
GONOME, Hiroki [ A class; 100 (B), 50 (C) ] ()— Study of the principle of photothermal conversion by ab initio calculations
HATANO, Naomichi [ A class; 100 (B), 50 (C) ] ()— Molecular Dynamics Calculation of Non-equilibrium Steady State in Systems with Temperature Gradient
HATTORI,Ken [ A class; 100 (B), 0 (C) ] (174, 356)
— Atomic structure and electronic states for silicide ﬁlms
ISHIBASHI, Shoji [ A class; 100 (B), 50 (C) ] (167, 361)
— Prediction of properties of organic ferroelectrics and piezoelectrics by ﬁrst-principles calculation
ISHIKAWA, Ryo [ A class; 100 (B), 50 (C) ] ()— First-principles calculation on charged defects in α-Al2 O3
KOTA, Yohei [ A class; 100 (B), 50 (C) ] ()— Analysis of N-doping eﬀect on electronic structure in antiferromagnetic Cr
1. Mechanism of highly sensitive strain response in antiferromagneitc chromium
Yohei Kota, Eiji Niwa, and Masayuki Naoe, Journal of Applied Physics 129, 203901 (2021)
DOI:10.1063/5.0045728

MASAKI, Yusuke [ A class; 100 (B), 50 (C) ] ()— Microscopic calculations of non-axisymmetric vortices in topological superﬂuids
OHTO, Tatsuhiko [ A class; 100 (B), 0 (C) ] (127, 381)
— First-principles transport calculations for molecular junctions
SAKAI, Masatoshi [ A class; 100 (B), 50 (C) ] (217, 386)
— Excess carrier dependent electronic state in organic charge order phase
SATO, Taku [ A class; 100 (B), 50 (C) ] (387)— Magnetic excitations in the quantum pyrochlore magnet
TANUMA, Yasunari [ A class; 100 (B), 50 (C) ] ()— Study on numerical analysis method of superconducting junctions with broken time reversal symmetry
states403

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoTOKUMOTO, Yuki [ A class; 100 (B), 50 (C) ] ()— Exploring dopants to improve bulk-insulation of Pb-based topological insulators
YAMASHITA, Tomoki [ A class; 100 (B), 0 (C) ] (99, 400)
— Development of surface and interface structure prediction methods
YAMATO, Takahisa [ A class; 100 (B), 50 (C) ] (325)— Non-uniform thermal transport properties in proteins
1. Energy transfer across nonpolar and polar contacts in proteins: role of equilibrium ﬂuctuations
P. Humanath, K. M. Reid, T. Yamato, and D. M. Leitner, J. Phys. Chem. B. 124, 9852 (2020).
DOI:10.1021/acs.jpcb.0c08091

YOSHIZAWA, Kanako [ A class; 100 (B), 50 (C) ] ()— Performance measurement of Quantum ESPRESSO

404

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 SCCMS Projects
FUJITA, Takatoshi [ 5500 (B), 0 (C) ] (330)— Investigation of charge photogeneration process in organic thin ﬁlm solar cells by large-scale GW/BetheSalpeter equation method— Computational Investigation of Charge Photogeneration in Organic Solar Cells by Fragment-Based
GW/BSE Method
1. Revisiting the Charge-Transfer States at Pentacene/C60 Interfaces with the GW/Bethe–Salpeter
Equation Approach
T. Fujita, Y. Noguchi, T. Hoshi Materials 13, 2728 (2020).
2.

First-Principles Investigations of Electronically Excited States in Organic Semiconductors
T. Fujita In: M. Hiramoto, S. Izawa (eds), Organic Solar Cells, (2021) 155-194, Springer, Singapore.

3.

FMO-Based Investigations of Excited-State Dynamics in Molecular Aggregates
T. Fujita, T. Hoshi In: Y. Mochizuki, S. Tanaka, K. Fukazawa (eds), Recent Advances of the
Fragment Molecular Orbital Method, (2021) 547-566, Springer, Singapore.

FUKUSHIMA, Tetsuya [ 4000 (B), 500 (C) ] (338)— Large-scale simulation for permanent magnets
1. Hole-mediated ferromagnetism in a high-magnetic moment material, Gd-doped GaN
A. Masago, H. Shinya, T. Fukushima, K. Sato, and H. Katayama-Yoshida, J. Phys.: Condens.
Matter 32, 485803 (2020).
DOI:10.1088%2F1361-648x%2Fabac8e2.

First-principles calculations of ﬁnite temperature electronic structures and transport properties
of Heusler alloy Co2 MnSi
H. Shinya, S. Kou, T. Fukushima, A. Masago, K. Sato, H. Katayama-Yoshida, and H. Akai, Appl.
Phys. Lett. 117, 042402 (2020).
DOI:10.1063/5.0017862

3.

Role of atomic-scale thermal ﬂuctuations in the coercivity
Y. Toga, S. Miyashita, A. Sakuma, and T. Miyake Npj Comput Mater 6, 1 (2020).
DOI:10.1038/s41524-020-0325-6

GOHDA, Yoshihiro [ 4000 (B), 500 (C) ] (112)— First-principles study of magnetic materials
1. First-principles determination of intergranular atomic arrangements and magnetic properties inrare-earth permanent magnets
Y. Gohda, Sci. Technol. Adv. Mater. 22, 113 (2021).
DOI:10.1080/14686996.2021.1877092
2.

Prediction of the Curie temperature considering the dependence of the phonon free energy onmagnetic states
T. Tanaka and Y. Gohda, npj Comput. Mater. 6, 184 (2020).
DOI:10.1038/s41524-020-00458-5

3.

Eﬀective quantum-well width of conﬁned electrons in ultrathin Ag(111) ﬁlms on Si(111)7x7 substrates
K. Sugawara, I. Seo, S. Yamazaki, K. Nakatsuji, Y. Gohda, and H. Hirayama, Surf. Sci. 704,

405

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

121745 (2020).
DOI:10.1016/j.susc.2020.121745
4.

First-principles study of magnetism-dependent phonons governed by exchange ligand ﬁeld
T. Tanaka and Y. Gohda, J. Phys. Soc. Jpn. 89, 093705 (2020).
DOI:10.7566/JPSJ.89.093705

5.

First-principles Calculations on High-temperature Desorption Loss from Iridium
I. Seo, S. Yokota, Y. Imai, and Y. Gohda, Comput. Mater. Sci. 184, 109897 (2020).
DOI:10.1016/j.commatsci.2020.109897

6.

First-principles study on magnetism of a crystalline grain-boundary phase in Nd–Fe–B permanent
magnets
Y. Ainai, S. Kou, Y. Tatetsu, and Y. Gohda Jpn. J. Appl. Phys. 59, 060904 (2020).
DOI:10.35848/1347-4065/ab9402

7.

First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminatedcubic-phase BaTiO3(001) surfaces
R. Costa-Amaral and Y. Gohda, J. Chem. Phys. 152, 204701 (2020).
DOI:10.1063/5.0008130

IMADA, Masatoshi [ 9600 (B), 1300 (C) ] (184)— Studies on quantum spin liquids in three dimensions— Analyses on Superconducting Mechanism by Machine Learning
1. Single-Particle Spectral Function Formulated and Calculated by Variational Monte Carlo Methodwith Application to d-Wave Superconducting State
Maxime Charlebois and Masatoshi Imada, Phys. Rev. X 10 (2020) 041023.
2.

Charge dynamics of correlated electrons: Variational description with inclusion of composite
fermions
Kota Ido, Masatoshi Imada, Takahiro Misawa, Phys. Rev. B 101 (2020) 075124.

3.

Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor
Takahiro Ohgoe, Motoaki Hirayama, Takahiro Misawa, Kota Ido, Youhei Yamaji, Masatoshi
Imada, Phys. Rev. B 101 (2020) 045124.

MATUBAYASI, Nobuyuki [ 8000 (B), 0 (C) ] (337)— Evaluation of the polymer blend miscibility by using chain-increment method with all-atom molecular
dynamics simulation
MISAWA, Takahiro [ 2500 (B), 500 (C) ] (189)— Systematic derivation and analysis of low-energy eﬀective models for iron based superconductors andrelated materials
1. Application of First-Principles-Based Artiﬁcial Neural Network Potentials to Multiscale-ShockDynamics Simulations on Solid Materials
Masaaki Misawa, Shogo Fukushima, Akihide Koura, Kohei Shimamura, Fuyuki Shimojo, Subodh
Tiwari, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta, The Journal of
Physical Chemistry Letters 11, 4536 (2020).
2.

First-Principles Study of Pressure-Induced Amorphization of Fe2SiO4 Fayalite
Masaaki Misawa and Fuyuki Shimojo, Physica Status Solidi B-Basic Solid State Physics 257
2000173 (2020).

406

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoMIYAKE, Takashi [ 500 (B), 500 (C) ] (334)— Development of high-performance permanent magnets by large-scale simulation and data-driven approach
1. Spin-wave dispersion and exchange stiﬀness in Nd2 Fe14 B and RFe11 Ti (R=Y, Nd, Sm) from ﬁrstprinciples calculations
Taro Fukazawa, Hisazumi Akai, Yosuke Harashima and Takashi Miyake, Phys. Rev. B 103,0244187 (2021).
DOI:10.1103/PhysRevB.103.024418
2.

Data Assimilation Method for Experimental and First-Principles Data: Finite-Temperature Magnetization of (Nd,Pr,La,Ce)2 (Fe,Co,Ni)14 B
Yosuke Harashima, Keiichi Tamai, Shotaro Doi, Munehisa Matsumoto, Hisazumi Akai, Naoki
Kawashima, Masaaki Ito, Noritsugu Sakuma, Akira Kato, Tetsuya Shoji, and Takashi Miyake,Physical Review Materials 5, 013806 (2021).
DOI:10.1103/PhysRevMaterials.5.013806

3.

Monoclinic YFe12 phases predicted from ﬁrst principles
Takahiro Ishikawa, Taro Fukazawa, and Takashi Miyake, Physical Review Materials 4, 104408(2020).
DOI:10.1103/PhysRevMaterials.4.104408

4.

Role of atomic-scale thermal ﬂuctuations in the coercivity
Yuta Toga, Seiji Miyashita, Akimasa Sakuma and Takashi Miyake, npj Computational Materials
6, 67 (2020).
DOI:10.1038/s41524-020-0325-6

NAKAYAMA, Masanobu [ 3000 (B), 0 (C) ] (340)— Novel chloride solid electrolytes for all solid-state sodium metal battery
1. Eﬃcient Experimental Search for Discovering a Fast Li-Ion Conductor from a Perovskite-Type
Lix La(1−x) /3NbO3 (LLNO) Solid- State Electrolyte Using Bayesian Optimization
Zijian Yang, Shinya Suzuki, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki
Karasuyama, and Ichiro Takeuchi, J. Phys. Chem. C 125, 152 (2021).
DOI:10.1021/acs.jpcc.0c08887
2.

High Formability and Fast Lithium Diﬀusivity in Metastable Spinel Chloride for Rechargeable
All-Solid-State Lithium-Ion Batteries
Naoto Tanibata, Masashi Kato, Shuta Takimoto, Hayami Takeda, Masanobu Nakayama, andHirofumi Sumi, Advanced Energy & Sustainability Research (2020).
DOI:10.1002/aesr.202000025

OGUCHI, Tamio [ 2500 (B), 500 (C) ] (331)— Electron Theory on Secondary-Battery Materials
1. First-principles study of magnetism and phase stabilities of V2 based antiferromagnetic Heusler
alloysF. Kuroda, T. Fukushima, and T. Oguchi, J. Appl. Phys. 127, 193904 (2020).
DOI:10.1063/1.5143826
2.

Ferroelectric atomic displacement in multiferroic tetragonal perovskite Sr1/2 Ba1/2 MnO3
D. Okuyama, K. Yamauchi, H. Sakai, Y. Taguchi, Y. Tokura, K. Sugimoto, T. J. Sato, and T.
Oguchi, Phys. Rev. Research 2, 033038 (2020).
DOI:10.1103/PhysRevResearch.2.033038

407

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

Spin injection through energy-band symmetry matching with high spin polarization in atomicallycontrolled ferromagnet/ferromagnet/semiconductor structures
Michihiro Yamada, Fumiaki Kuroda, Makoto Tsukahara, Shinya Yamada, Tetsuya Fukushima,
Kentarou Sawano, Tamio Oguchi, and Kohei Hamaya, npg Asia Materials 12, 47 (2020).
DOI:10.1038/s41427-020-0228-5

4.

DFT-based Engineering of Dirac Surface States in Topological-insulator Multilayers
Takao Kosaka, Kunihiko Yamauchi, and Tamio Oguchi, J. Phys. Soc. Jpn. 89, 094701 (2020).
DOI:10.7566/JPSJ.89.094701

5.

Suppression of O-redox reactions by multivalent Cr in Li-excess Li2.4 M0.8 M ’0.8 O4 (M , M ’=Cr,
Mn, and Ti) cathodes with layered and cation-disordered rock-salt structures
Motoyuki Hamaguchi, Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, and Tamio Oguchi,Electrochimica Acta 354, 136630 (2020).
DOI:10.1016/j.electacta.2020.136630

6.

Insight into the diﬀusion mechanism of sodium ion-polaron complexes in orthorhombic P2 layered
cathode oxide Nax MnO2
Huu Duc Luong, Van An Dinh, Hiroyoshi Momida, and Tamio Oguchi, Phys. Chem. Chem.
Phys. 22, 18219-18228 (2020).
DOI:10.1039/d0cp03208e

7.

Impact of Inter-site Spin-Orbit Coupling on Perpendicular Magnetocrystalline Anisotropy in
Cobalt-Based Thin Films
Thi Phuong Thao Nguyen, Kunihiko Yamauchi, Kohji Nakamura, and Tamio Oguchi, J. Phys.
Soc. Jpn. 89, 114710 (2020).
DOI:10.7566/JPSJ.89.114710

8.

Magnetocaloric eﬀect in MnCoGe alloys studied by ﬁrst-principles calculations and Monte-Carlosimulation
Hung Ba Tran, Tetsuya Fukushima, Yukihiro Makino, and Tamio Oguchi, Solid State Commun.
323, 114077 (2021).
DOI:10.1016/j.ssc.2020.114077

9.

Tuning structural-transformation temperature toward giant magnetocaloric eﬀect in MnCoGe
alloy: A theoretical study
Hung Ba Tran, Tetsuya Fukushima, Kazunori Sato, Yukihiro Makino, and Tamio Oguchi, J.
Alloys Compd. 854, 157063/1-9 (2021).
DOI:10.1016/j.jallcom.2020.157063

ONO, Kanta [ 2500 (B), 500 (C) ] (336)— Optimized design of magnetic materials based on the integration between quantum beam experimentand ﬁrst-principles calculation
1. (Sm,Zr)Fe12 − x Mx (M=Zr,Ti,Co) for permanent-magnet applications: Ab initio material design
integrated with experimental characterization
Munehisa Matsumoto, Takafumi Hawai, and Kanta Ono, Phys. Rev. Applied 13, 064028 (2020).
DOI:10.1103/PhysRevApplied.13.064028

OSHIYAMA, Atsushi [ 9600 (B), 1300 (C) ] (49)
— Quantum-theory-based multiscale simulation for next-generation power devices
1. Density-Functional Calculations for Structures and Energetics of Atomic Steps and their Implication for Surface Morphology on Si-face SiC Polar Surfaces
K. Seino and A. Oshiyama, Phys. Rev. B 101 (2020) 195307

408

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1103/PhysRevB.101.195307
2.

Absence of oxygen-vacancy-related deep levels in amorphous (Al2 O3 )1−x (SiO2 )x : First-principles
exploration of gate oxides in GaN-based devices
K. Chokawa, T. Narita, D. Kikuta, T. Kachi, K. Shiozaki, A. Oshiyama and K. Shiraishi, Phys.
Rev. Applied 14 (2020) 014034
DOI:10.1103/PhysRevApplied.14.014034

3.

Screw dislocation that converts p-type GaN to n-type: Microscopic study on Mg condensationand leakagae current in p-n diodes
T. Nakano, Y. Harashima, K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa, S. Usami, N.
Mayama, K. Toda, A. Tanaka, Y. Honda, and H. Amano, Appl. Phys. Lett. 117 (2020) 012105
DOI:10.1063/5.0010664

4.

Gallium-gallium weak bond that incorporates nitrogen at atomic steps during GaN epitaxial
growthK. M. Bui, K. Shiraishi and A. Oshiyama, Appl. Surf. Sci. 557 (2021) 149542
DOI:10.1016/j.apsusc.2021.149542

SHIBA, Hayato [ 6500 (B), 1000 (C) ] (327)— Large-scale molecular dynamics simulation of viscoelastic relaxation in a two-dimensional supercooled
liquid— Development of all atom molecular simulation framework on a mesoscale
1. 大規模分子シミュレーションによるガラス・ソフトマターの連続体特性の研究
芝 隼人, 分子シミュレーション学会会誌 “アンサンブル” 23, 1 (2020).
2.

Molecular-dynamics simulations on the mesophase transition induced by oscillatory shear inimidazolium-based ionic liquid crystals
M. Liu, H. Shiba, H. Liu, and H. Peng Phys. Chem. Chem. Phys. 23, 6496 (2021).

SUGINO, Osamu [ 4000 (B), 500 (C) ] (48)
— Functionality of transition metal oxides
1. Dopant arrangements in Y-doped BaZrO3 under processing conditions and their impact on proton
conduction: a large-scale ﬁrst-principles thermodynamics study
Shusuke Kasamatsu, Osamu Sugino, Takafumi Ogawa, and Akihide Kuwabara, J. Mater. Chem.
A 8, 12674-12686 (2020).
DOI:10.1039/D0TA01741H
2.

Quantum-Mechanical Hydration Plays Critical Role in the Stability of Fireﬂy Oxyluciferin Isomers: State-of-the-art Calculations of the Excited States
Y. Noguchi, M. Hiyama, M. Shiga, H. Akiyama, O. Sugino, J. Chem. Phys. (2020) 153, 201103
DOI:10.1063/5.0031356

3.

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at
electriﬁed solid-liquid interfaces
K. Sakaushi, T. Komeda, S. Hammes-Schiﬀer, M. M. Melander and O. Sugino Phys. Chem.
Chem. Phys. 22, 19401-19442 (2021).
DOI:10.1039/d0cp02741c

4.

Hydrogen at Electrochemical Interfaces
O. Sugino J. Phys. Soc. Jpn. 89, 051013 (2020).
DOI:10.7566/JPSJ.89.051013

409

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.

Surface-state Coulomb repulsion accelerates a metal-insulator transition in topological semimetal
nanoﬁlms
S. Ito, M. Arita, J. Haruyama, B. Feng, W. -C. Chen, H. Namatame, M. Taniguchi, C. -M. Cheng,
G. Bian, S. -J. Tang, T. -C. Chiang, O. Sugino, F. Komori and I. Matsuda Science Advances 6,
eaaz5015 (2020).
DOI:10.1126/sciadv.aaz5015

6.

Challenge of advanced low temperature fuel cells based on high degree of freedom of group 4 and5 metal oxides
A. Ishihara, S. Tominaka, S. Mitsushima, H. Imai, O. Sugino and K.-I. Ota Curr. Op. ElectroChem.
DOI:10.1016/j.coelec.2020.03.005

7.

Completing density functional theory by machine learning hidden messages from molecules
R. Nagai, R. Akashi and O. Sugino npj Comput. Mater. 6, 43 (2020).
DOI:10.1038/s41524-020-0310-0

8.

First-Principles Calculation of Copper Oxide Superconductors That Supports the KamimuraSuwa Model
H. Kamimura, M. Araidai, K. Ishida, S. Matsuno, H. Sakata, K. Shiraishi, O. Sugino and J.-S.
Tsai Condensed Matter 5, 69 (2020).
DOI:10.3390/condmat5040069

TAKETSUGU, Tetsuya [ 2500 (B), 500 (C) ] (333)— Ab initio study toward abundant element nanocatalysts with less precious metals
1. Boron nitride for enhanced oxidative dehydrogenation of ethylbenzene
R. Han, J. Diao, S. Kumar, A. Lyalin, T. Taketsugu, G. Casillas, C. Richardson, F. Liu, C. W.
Yoon, H. Liu, X. Sun, and Z. Huang J. Energy Chem. 57, 477-484 (2021)
DOI:10.1016/j.jechem.2020.03.027
2.

Catalytic Activity of Gold Clusters Supported on h-BN/Au(111) Surface for Hydrogen Evolution
Reaction
M. Gao, M. Nakahara, A. Lyalin, and T. Taketsugu J. Phys. Chem. C 125, 13341344 (2021)
DOI:10.1021/acs.jpcc.0c08826

3.

Heterocyclic Ring-Opening of Nanographene on Au(111)
K. Sun, K. Sugawara, A. Lyalin, Y. Ishigaki, K. Uosaki, T. Taketsugu, T. Suzuki, and S. Kawai
Angew. Chem. Int. Ed. 60, 9427-9432 (2021)
DOI:10.1002/anie.202017137

YAMADA, Atsuo [ 6500 (B), 1000 (C) ] (123)— Theoretical analysis on ion conduction mechanism in aqueous electrolytes for sodium-ion battery— Theoretical analysis of unusual ion transport mechanism in hydrate melt electrolyte
1. Theoretical analysis of electrode-dependent interfacial structures on hydrate-melt electrolytes
N. Takenaka, T. Inagaki, T. Shimada, Y. Yamada, A. Yamada J. Chem. Phys. 152, 124706(2020).
DOI:10.1063/5.0003196
2.

Impact of anion asymmetry on local structure and supercooling behavior of water-in-salt electrolytes
D. Reber, N. Takenaka, R.-S. Kuhnel, A. Yamada, C. Battaglia J. Phys. Chem. Lett. 11, 4720
(2020).
DOI:10.1021/acs.jpclett.0c00806

410

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

Does spinel serve as a rigid framework for oxygen redox?
X. M. Shi, E. Watanabe, M. Okubo, A. Yamada, Chem. Mater. 32, 7181 (2020).
DOI:10.1021/acs.chemmater.0c00599

4.

First-principles study on the cation-dependent electrochemical stabilities in Li/Na/K hydratemelt electrolytes
K. Miyazaki. N. Takenaka, E. Watanabe, Y. Yamada, Y. Tateyama, A. Yamada ACS Appl.
Mater. Interfaces 12, 42734 (2020).
DOI:10.1021/acsami.0c10472

YOSHIMI, Kazuyoshi [ 2500 (B), 500 (C) ] (328)— Creating a Wannier function database toward material design411

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Doctor Theses
1.

AL RASYID, Hasan
Electronic structures of spinel nickel cobaltite from a spin-polarized quasi-particle self-consistent
GW method
Kanazawa University, 2020-09

2.

ASAD, Md. Abdullah Al
First Principles Study on Water Intercalated Grain Boundary of Methyl Ammonium Lead Iodide
Perovskite
Okayama University, 2020-09

3.

FUKUI, Kiyu
Functional Renormalization Group Study on Kitaev Quantum Spin Liquid
The University of Tokyo, 2021-03

4.

GUO, Jiang
Optimal design of spectrally selective photonic structures for thermal radiation applications
The University of Tokyo, 2021-03

5.

HWANG, Jaekyun
Material Property Predictions and Discovery Using a Novel Descriptor “Elemental Fingerprints”
with Neural Networks
The University of Tokyo, 2021-03

6.

ISHIKAWA, Fumihiro
Exploration of Classical Integrable Systems Assisted by Neural Networks
The University of Tokyo, 2021-03

7.

JANG, Seonghoon
Materials design of f-electron based Kitaev-type magnets
The University of Tokyo, 2020-09

8.

KUDO, Koji
Topological invariants and adiabatic principle in correlated systems
University of Tsukuba, 2021-03

9.

NGUYEN Thi Phuong Thao
Theoretical Study on Electric Field Control of Magnetism in 2D Materials
Osaka University, 2021-03

10. OCHI, Masaki
Statistical-Mechanical Analysis of Structures of Directed Complex Networks
The University of Tokyo, 2021-03
11. OHUCHI, Marie
Anomalous Hall eﬀect on a vortex of supercurrent in type-II superconductors
Hokkaido University, 2021-03
12. OKUMURA, ShunChiral magnetism and quantum transport phenomena in noncentrosymmetric metals
The University of Tokyo, 2020-09
13. TAKENAKA, Masato

412

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Theoretical near-ﬁeld vibrational spectroscopy
Hokkaido University, 2021-03
14. TANAKA, Tomonori
Magnetism dependent phonons and their role in magnetic phase transition studied by ﬁrstprinciples thermodynamic formulation
Tokyo Institute of Technology, 2020-9
15. WIDIANTO, Muhammad Yusuf Hakim
First-Principles calculations of spin-polarized cation vacancies in wide-gap semiconductors
Kanazawa University, 2021-03
16. YASSIN, Abdulrahman Hikmat Basher
Mechanisms of Thermal Atomic Layer Etching (ALE) for Metals
Osaka University, 2020-08
17. YOSHIKAWA, Seiji
A Noise-Robust Data Assimilation Method for Crystal Structure Predictions Using Powder Diﬀraction Intensity
The University of Tokyo, 2021-03

413

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Master Theses
1.

CAO, Ruixiao
Numerical study of two-dimensional quantum dimer model
The University of Tokyo, 2020-09

2.

CHIBANA, Yukiko
Classical ground states of the multiple-spin exchange model in a magnetic ﬁeld on a honeycomb
lattice
University of the Ryukyus, 2021-03

3.

DOE, Ryunosuke
Density Functional Theory Study of Surface States at Noble Metal Surfaces
Osaka University, 2021-03

4.

DOU, Ying
Theoretical approach for understanding group-III nitride device structures
The University of Tokyo, 2020-09

5.

ENRIQUEZ, John Isaac Guinto
First-principles Study of the Oxidative Etching Mechanism of the Diamond (100) Surface
Osaka University, 2020-09

6.

FUJIMORI, Shintaro
Non-uniform thermal transport in proteins
Nagoya University, 2021-03

7.

FURUUCHI, Rito
Numerical Study on the Magnetization Process of the Heisenberg Antiferromagnet on the Floret
Pentagon Lattice
University of Hyogo, 2021-3

8.

GOTO, Manami
Synthesis of MoS2 nanotubes by sulﬁrization of oxide precursors
Hokkaido University, 2021-03

9.

HALIM, Harry Handoko
Multi-scale Simulation of Equilibrium Steps Fluctuations on Cu(111) Surfaces
Osaka University, 2020-09

10. HAMAKAWA, Tom
Development of Analysis Method for Inelastic Phonon Transport
The University of Tokyo, 2021-03
11. HARA, Masahiro
Analyses of ion migration in Li3 PO4 under electric ﬁelds using neural network potentials
The University of Tokyo, 2021-03
12. HARADA, Tatsuki
Development of highly eﬃcient computational method for electron-phonon interaction matrix
elements
The University of Tokyo, 2021-03
13. HATSUSHIKA, Jyunna414

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

First-principles study of two photon absorption spectra in perovskite semiconductors
Chiba University, 2021-03
14. HIROSE, Tenshi
Isotope eﬀects in the hydrogenation of styrene on Rh intermetallic catalysts
Hokkaido University, 2021-03
15. HORIKAWA, Ryo
Consideration on Mechanism of Superconductivity in BiS2-Based Layered Superconductors byUsing Orbital Splitting Eﬀect: Spin ﬂuctuation and phonon mechanisms
Tokyo Metropolitan University, 2021-03
16. INAYOSHI, Ken
Theoretical Study of Equilibrium Order and Nonequilibrium Dynamics in the Quasicrystalline
Excitonic Insulator
Tokyo Institute of Technology, 2021-03
17. IRIGUCHI, Takuya
Density Functional Theory Study on Dehydrogenation Reaction of Methanol on Pt Surfaces
Osaka University, 2021-03
18. IWANO, Akito
Microscopic Origin of Stable High-Temperature Superconductivity in Multilayer Copper Oxides
The University of Tokyo, 2021-03
19. KADONO, Tomoyuki
Material design of α-SrSi2 based on theoretical calculations snd structural and electronic properties of Mg2Si doped with Sb and Zn by synchrotron radiation analysis
Tokyo University of Science, 2021-03
20. KATAOKA, Yuta
Surface reconstruction of Au(111) and quantum diﬀusion of adsorbed hydrogen
The University of Tokyo, 2021-03
21. KOFUJI, Akira
Eﬀect of strong correlation on the non-linear response in Weyl-Kondo semimetals
Kyoto University, 2021-03
22. KOJIMA, Ryota
A Computational Method for Constructing a Continuous Function Describing Cryo-Electron Microscopy Data: A Study using a Manifold Learning
Tohoku University, 2021-03
23. KOYAMA, Hiroaki
Implement of free volume calculation using higher neighbors and its application to the glassy
systems
Nagoya Institute of Technology, 2021-03
24. KUBOTA, Genki
Scaling of thermal transport through native contacts in proteins with equilibrium ﬂuctuations
Nagoya University, 2021-03
25. MANO, PoopodinFirst-principles analyses of strain eﬀects on properties of layered transition-metal dichalcogenides
The University of Tokyo, 2021-03

415

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

26. MATAYOSHI, Keita
Monte Carlo study of the multiple-spin exchange model in a magnetic ﬁeld on a honeycomb lattice
University of the Ryukyus, 2021-03
27. MIZUGUCHI, Atsuki
Machine Learning Construction of Electron-Temperature-Dependent Interatomic Potential
The University of Tokyo, 2021-03
28. MIZUGUCHI, Ryunosuke
Theoretical study for ground-state properties of the Heisenberg antiferromagnet on the the Cairo
Pentagon latticeTokyo University of Science, 2021-03
29. NAKATSU, Daisuke
Stability of TiAl-based multicomponent alloys from ﬁrst principles
Tokyo Institute of Technology, 2021-3
30. NISHINO, Koki
Analyses of thermal transport properties of carbon-based materials using neural Network Potentials
The University of Tokyo, 2021-03
31. NOZAKI, Misa
Electronic state analysis of organic molecules in angle-resolved photoelectron spectroscopy
Chiba University, 2021-03
32. OIKAWA, Takuya
First-principles study of diﬀusion and distribution of oxygen vacancies in metal oxides
Chiba University, 2021-03
33. OKADA, Naoki
Dynamical Variational Monte Carlo Approaches for Excitation Spectra of Many-Body Fermionsin Continuum SpaceThe University of Tokyo, 2021-03
34. OTANI, Yusuke
First-principles calculation of eﬀects on PdZn surface by intermediates of methanol steam reforming
Kagoshima University, 2021-03
35. SEO, InsungFirst-principles study on iridium loss at high temperatures
Tokyo Institute of Technology, 2020-9
36. SHIMAZU Ryoma
First-principles Calculation of Topological Insulator Hetero Structure with Spin Splitting Bands
Osaka University, 2021-03
37. SHIMIZU, Kotaro
Theoretical study on control of topological spin textures based on spin moire picture
The University of Tokyo, 2021-03
38. SHIMOMURA, Tadahisa
Local Atomic Structures and Magnetic Properties of Mn doped ZnSnAs2

416

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Osaka University, 2021-03
39. SATO, Nao
Rational design of the peptide inhibitor targeting the interaction of the KIX domain of the transcriptional coactivator CBP with transcriptional activators
The University of Tokyo, 2021-03
40. TAKEHANA, Hiroki
Interaction of diamond and alkali metals and its application
Hokkaido University, 2021-03
41. TESHIMA, Ryo
Mechanical properties of Ir-based alloys from ﬁrst principles
Tokyo Institute of Technology, 2021-3
42. UEDA, KayoFirst-principles study on Schottky barrier modulation at metal/Ge interfaces
Chiba University, 2021-03
43. YAMADA, Tatsuru
Appearance of ferromagnetism and change in magnetism in Pt(100) thin ﬁlm by adsorbing organic
materials: Experimental and ﬁrst-principles studies
Keio University, 2021-03
44. YAMAZAKI, Ryo
Computational Studies on adsorption and diﬀusion properties of Li and Na atoms on Ti-based
MXene sheets
Hokkaido University, 2021-03
45. YOSHIDA, Akira
Thermodynamic functions of equilibrium and nonequilibrium solutions used modern thermodynamics
Ibaraki University, 2021-03
46. YOSHIDA, Shintaro
Development of Prediction Model for Thermal Conductivity with Graph Structure and Transfer
Learning
The University of Tokyo, 2020-09
47. ZHANG, Peiyu
Molecular dynamics simulation of water transport through ﬂuorous nanochannel
The University of Tokyo, 2020-09

417