Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

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PUBLICATION LIST

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Activity Report 2021 / 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; 1300 (B), 90 (C) ] (24)— Finite temperature magnetic properties of permanent magnet materials— First-principles calculation of magnetocrystalline anisotropy of permanent magnet materials
1. First-principles investigation of Nd(Fe,M)12 (M = K–Br) and Nd(Fe,Cr,Co,Ni,Ge,As)12 : Possible
enhancers of Curie temperature for NdFe12 magnetic compounds
T. Fukazawa, H. Akai, Y. Harashima, and T. Miyake, Acta.Mater. 226, 117597 (2022).
DOI:10.1016/j.actamat.2021.117597
2.

Direct observation of magnetic Friedel oscillation at Fe(001) surface
T. Mitsui, S. Sakai, S. Li, T. Ueno, T. Watanuki, Y. Kobayashi, R. Masuda, M. Seto, and H. Akai
Hyperﬁne Interactions 242,37 (2021).
DOI:10.1007/s10751-021-01772-0

3.

Atomistic theory of thermally activated magnetization processes in Nd 2 Fe14 B permanent magnet
Seiji Miyashita, Masamichi Nishino, Yuta Toga, Taichi Hinokihara, Ismail Uysal, Takashi Miyake,Hisazumi Akai, Satoshi Hirosawa, and Akimasa Sakumaa Sci. Tech. Adv. Mater. 22,658 (2021).
DOI:10.1080/14686996.2021.1942197

4.

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. Mater. 5, 013806 (2021).
DOI:10.1103/PhysRevMaterials.5.013806

5.

Spin-wave dispersion and exchange stiﬀness in Nd2 Fe14 B and RFe11 Ti (R=Y, Nd, Sm) from ﬁrstprinciples calculations
Fukazawa, H. Akai, Y. Harashima, and T. Miyake, Phys. Rev. B 103, 024418 (2021).
DOI:10.1103/PhysRevB.103.024418

AKASHI, Ryosuke [ B class; 600 (B), 100 (C) ] (141)— Development of the ﬁrst-principles method for calculating Tc based on density functional theory forsuperconductors

349

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoAOYAMA, Kazushi [ B class; 1000 (B), 120 (C) ] (276)— Eﬀect of magnetic anisotropy on spin textures in pyrochlore antiferromagnets— Stability of the hedgehog-lattice topological spin texture in breathing-pyrochlore antiferromagnets
1. Emergent skyrmion-based chiral order in zero-ﬁeld Heisenberg antiferromagnets on the breathing
kagome lattice
K. Aoyama and H. Kawamura, Phys. Rev. B 105, (2022) L100407.
DOI:10.1103/PhysRevB.105.L100407
2.

Eﬀects of spin-lattice coupling and a magnetic ﬁeld in classical Heisenberg antiferromagnets on
the breathing pyrochlore lattice
K. Aoyama, M. Gen, and H. Kawamura, Phys. Rev. B 104, (2021) 184411.
DOI:10.1103/PhysRevB.104.184411

3.

Spin Dynamics Simulation of the Z2 -vortex Fluctuations
Yo. P. Mizuta, K. Aoyama, K. Tomiyasu, M. Matuura, and H. Kawamura, J. Phys. Soc. Jpn.
91, (2022) 035001 SHORT NOTES.
DOI:10.7566/JPSJ.91.035001

ARAI, Munehito [ C class; 7600 (B), 0 (C) ] (220)— Rational design of novel proteins for medical and industrial applications— Theoretical Design of Novel Artiﬁcial Proteins to Inhibit Viral Infection
ARAI, Toyoko [ C class; 1400 (B), 500 (C) ] (117)— RSDFT calculation of atomic displacement captured by energy dissipation channel of noncontact
atomic force microscope
ARIMA, Kenta [ B class; 600 (B), 110 (C) ] (288)— First-principles simulation of graphene nanoribbon and investigation of reactivity as machining catalyst— Investigations of electronic structures and reactivity of graphene nanoribbons with diﬀerent widths
1. Atomic-scale insights into the origin of rectangular lattice in nanographene probed by scanningtunneling microscopy
J. Li, S. Li, T. Higashi, K. Kawai, K. Inagaki, K. Yamamura, and K. Arima, Phys. Rev. B 103,245433 (2021).
DOI:10.1103/PhysRevB.103.245433

ARUGA, Tetsuya [ B class; 300 (B), 80 (C) ] (166)— Interaction between magnetic metal phthalocyanine molecules and bi-layer metal ﬁlms
ASANO, Yuta [ E class; 23500 (B), 2550 (C) ] (206)— Eﬀects of cavitation on soundwaves— Molecular Dynamics Simulation of Complex Fluids
1. 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, 014905 (2021).
DOI:10.1063/5.0056988
2.

Eﬀects of gas-liquid phase transitions on soundwave propagation: A molecular dynamics study
Y. Asano, H. Watanabe, and H. Noguchi, Phys. Rev. Fluids, (2022) in press.

BUI, VANPHO [ C class; 2200 (B), 350 (C) ] (110)— Study on removal mechanism of single crystalline Si planarized by catalyst referred etching in pure350

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

water

EGAMI, Yoshiyuki [ C class; 8600 (B), 1000 (C) ] (64)
— Development and application of ﬁrst-principles method for electron-transport calculations of largescale interface structures— First-principles study on electron-transport through semiconductor interface structures
FUCHIZAKI, Kazuhiro [ C class; 3000 (B), 0 (C) ] (256)— Kinetics of phase transition and polyamorphism
1. Thermodynamics of polyamorphism
K. Fuchizaki Mem. Fac. Sci. Ehime Univ. 24, 43 (2022).

FUJII, Susumu [ C class; 2600 (B), 0 (C) ] (260)— Nanoscale phonon transport across ceramics interfaces
1. Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learningpotential and molecular dynamics
S. Fujii and A. Seko, Comput. Mater. Sci. 204, 111137 (2022).
DOI:10.1016/j.commatsci.2021.111137

FUJIMOTO, Satoshi [ B class; 600 (B), 90 (C) ] (196)— Topological nematic phase transition in Kitaev spin liquid
FUJIMOTO, Yoshitaka [ C class; 600 (B), 0 (C) ] (145)— Physical properties of layered graphene
1. Electronic states and modulation doping of hexagonal boron-nitride trilayer
T. Haga, Y. Matsuura, Y. Fujimoto and S. Saito, Physical Review Materials 5, 094003 (2021).
2.

Stability of Hydrogen Boride Sheets in Water
K. I. Rojas, N. T. Cuong, H. Nishino, R. Ishibiki, S. Ito, M. Miyauchi, Y. Fujimoto, S. Tominaka,
S. Okada, H. Hosono, N. Arboleda, T. Kondo, Y. Morikawa, and I. Hamada, Communications
Materials 2, 1 (2021).

3.

Chemistry and Physics of Carbon Nanotube Structures
Y. Fujimoto, Handbook of Carbon Nanotubes, pp.1-19, edited by J. Abraham, S. Thomas, and
N. Kalarikkal (Springer Nature 2021).

4.

Detection of environmentally toxic molecules using carbon nanotubes: A ﬁrst principles theoreticalstudy
Y. Fujimoto and S. Saito, Journal of The Electrochemical Society, 169, 037512 (2022).

5.

Theoretical study on quantum transport of carbon nanotubes for detecting toxic molecules: The
role of dopants
Y. Fujimoto, Journal of Electrochemical Science and Engineering, Accepted.

FUJINO, Tomoko [ D class; 2500 (B), 0 (C) ] (194)— Estimation of Coulomb repulsion in charge transfer salts of EDXT oligomers
1. Conjugation length eﬀect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene)(nEDOT) radical cation salts
R. Kameyama, T. Fujino, S. Dekura, and H. Mori, Chem. Phys. Phys. Chem, 2022, 24, 91309134.
DOI:10.1039/D2CP00250G

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

Band-ﬁlling Eﬀects in Single-crystalline Oligomer Models for Doped PEDOT: 3,4-Ethylenedioxythiophene(EDOT) Dimer Salt with Hydrogen-bonded Inﬁnite Sulfate Anion Chains
R. Kameyama, T. Fujino, S. Dekura, S. Imajo, T. Miyamoto, H. Okamoto, and H. Mori, submitted to J. Mat. Chem. C, accepted.

FUJISHIRO, Hiroki [ C class; 2600 (B), 0 (C) ] ()— Strained Band-Structure Engineering for Antimonide-Based Terahertz Transistors
FUKUDA, Jun-ichi [ B class; 900 (B), 0 (C) ] (280)— Calculation of ordered structures, dynamics and optical properties of soft materials
1. Liquid Crystalline Half-Skyrmions and Their Optical Properties
Jun-ichi Fukuda, Andriy Nych, Uliana Ognysta, Slobodan Žumer, and Igor Muševič, Annalen
der Physik 534, 2100336 (2022).
DOI:10.1002/andp.202100336

FUKUDA, Masahiro [ B class; 400 (B), 70 (C) ] (156)— AB type 2D materials search by high-throughput DFT calculations
1. A structure map for AB2 type 2D materials using high-throughput DFT calculations
Masahiro Fukuda, Jingning Zhang, Yung-Ting Lee, and Taisuke Ozaki, Mater. Adv., 2, 4392
(2021).
DOI:10.1039/d0ma00999g

FUKUDA, Tuneo [ C class; 800 (B), 0 (C) ] (139)— Molecular dynamics simulation of substitution reaction on metal surface
FUKUMOTO, Yoshiyuki [ B class; 700 (B), 0 (C) ] (289, 290)
— Numerical studies on excitation spectra of Heisenberg antiferromagnets on the triangular and kagome
lattices— Towards a uniﬁed understanding of thermodynamic properties in S=1/2 spherical kagome systems
W72 V30 and Mo72 V30
GOHDA, Yoshihiro [ C class; 5200 (B), 800 (C) ] (79)— Maximization of interface magnetoelectric coupling with Bayesian optimization
1. Role of ferroelectricity, delocalization, and occupancy of d states in the electrical control ofinterface-induced magnetization
R. Costa-Amaral and Y. Gohda, Phys. Rev. Appl. 15, 064014 (2021).
DOI:10.1103/PhysRevApplied.15.064014
2.

Giant converse magnetoelectric eﬀect in a multiferroic heterostructure with polycrystalline Co 2 FeSi
S. Fujii, T. Usami, Y. Shiratsuchi, A.M. Kerrigan, A.M. Yatmeidhy, S. Yamada, T. Kanashima,
R. Nakatani, V.K. Lazarov, T. Oguchi, Y. Gohda, and K. Hamaya, NPG Asia Mater., in press.

3.

Intrinsic superconductivity of two-monolayer-thick indium ﬁlm
T. Ogino, I. Seo, H. Tajiri, M. Nakatake, S. Takakura, Y. Sato, Y. Hasegawa, Y. Gohda, K.
Nakatsuji, and H. Hirayama, submitted to Phys. Rev. Lett.

4.

Origin of anisotropic magnetoresistance tunable with electric ﬁeld in Co2FeSi/BaTiO3 multiferroic
inetrfaces
S. Tsuna, R. Costa-Amaral, and Y. Gohda, submitted to Phys. Rev. Mater.

GOHLKE, Matthias [ C class; 4400 (B), 600 (C) ] (233)352

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo— Ground state and dynamical properties of the J1 J2 K-Heisenberg model on the square lattice
HAGITA, Katsumi [ C class; 3600 (B), 0 (C) ] (254)— DPD simulations of cross-linked networks to study topological eﬀect using MP-SRP method
1. Viscosity Overshoot in Biaxial Elongational Flow: Coarse-Grained Molecular Dynamics Simulation of RingLinear Polymer Mixtures
T. Murashima, K. Hagita and T. Kawakatsu, Macromolecules 54, 7210–7225 (2021).
DOI:10.1021/acs.macromol.1c00267
2.

Molecular Dynamics Simulations of Ring Shapes on a Ring Fraction in Ring-Linear Polymer
BlendsK. Hagita and T. Murashima, Macromolecules 54, 8043–8051 (2021).
DOI:10.1021/acs.macromol.1c00656

3.

Role of chain crossing prohibition on chain penetration in ring-linear blends through dissipative
particle dynamics simulations
K. Hagita, T. Murashima, H. Shiba, N. Iwaoka, and T. Kawakatsu, Comput. Mater. Sci. 203,
111104 (2022).
DOI:10.1016/j.commatsci.2021.111104

HAMAGUCHI, Satoshi [ C class; 8800 (B), 1050 (C) ] (62)— Analysis of Surface Reactions in Atomic Layer Etching Processes
HAMAMOTO, Yuji [ C class; 1600 (B), 0 (C) ] (123)— Global search for the structures of two-dimensional materials by Gaussian process regression
HARADA, KENJI [ C class; 2200 (B), 0 (C) ] (263)— Data analysis method using a tensor network representation
HARASHIMA, Yosuke [ C class; 1000 (B), 0 (C) ] (134)— Critical concentration of metal-insulator transition in doped semiconductors and Coulomb gap— Critical exponent of metal-insulator transition in doped semiconductors and spin ordering
1. Analysis of Kohn-Sham Eigenfunctions Using a Convolutional Neural Network in Simulations of
the Metal-Insulator Transition in Doped Semiconductors
Y. Harashima, T. Mano, K. Slevin, and T. Ohtsuki, J. Phys. Soc. Jpn. 90, 094001 (2021).
DOI:10.7566/JPSJ.90.094001

HARUYAMA, Jun [ C class; 2800 (B), 750 (C) ] (100)— Electrochemical reaction analysis using density functional calculation + implicit solvation model 3
1. Thermodynamic Analysis of Li-Intercalated Graphite by First- Principles Calculations with Vibrational and Conﬁgurational Contributions
J. Haruyama, S. Takagi, K. Shimoda, I. Watanabe, K. Sodeyama, T. Ikeshoji, and M. Otani, J.
Chem. Phys. C 125, 27891 (2021).
DOI:10.1021/acs.jpcc.1c08992

HASHIMOTO, Tamotsu [ C class; 3000 (B), 600 (C) ] (253)— Molecular dynamics simulation of BaTiO3 nano structure
HATANO, Naomichi [ B class; 400 (B), 70 (C) ] ()— Novel Spectral Clustering Method of Directed Networks
HATSUGAI, Yasuhiro [ C class; 3200 (B), 600 (C) ] (251)353

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo— Topological phases and science of bulk-edge correspondence by numerical methods
1. Chiral edge modes in evolutionary game theory: A kagome network of rock-paper-scissors cycles
T. Yoshida, T. Mizoguchi, and Y. Hatsugai, Phys. Rev. E 104, 025003 (2021).
DOI:10.1103/PhysRevE.104.025003
2.

Bulk-edge correspondence in the adiabatic heuristic principle
K. Kudo, Y. Kuno, and Y. Hatsugai, Phys. Rev. B 104, L241113 (2021).
DOI:10.1103/PhysRevB.104.L241113

3.

Adiabatic Continuity of the Spinful Quantum Hall States
K. Kudo and Y. Hatsugai, arXiv:2201.07893
DOI:10.48550/arXiv.2201.07893

HATTORI, Ken [ B class; 300 (B), 60 (C) ] ()— Atomic structure and electronic states for silicide ﬁlms
HAYAMI, Satoru [ C class; 3400 (B), 650 (C) ] (191)— Searching for meron crystal in itinerant magnets
1. Essential role of anisotropic magnetic dipole in anomalous Hall eﬀect
S. Hayami and H. Kusunose, Phys. Rev. B 103, L180407 (2021).
DOI:10.1103/PhysRevB.103.L180407
2.

Skyrmion crystals in centrosymmetric itinerant magnets without horizontal mirror plane
R. Yambe and S. Hayami, Sci. Rep. 11, 11184 (2021).
DOI:10.1038/s41598-021-90308-1

3.

Field-Direction Sensitive Skyrmion Crystals in Cubic Chiral Systems: Implication to 4f-Electron
Compound EuPtSi
S. Hayami and R. Yambe, J. Phys. Soc. Jpn. 90, 073705 (2021).
DOI:10.7566/JPSJ.90.073705

4.

In-plane magnetic ﬁeld-induced skyrmion crystal in frustrated magnets with easy-plane anisotropy
S. Hayami, Phys. Rev. B 103, 224418 (2021).
DOI:10.1103/PhysRevB.103.224418

5.

Spin-orbital-momentum locking under odd-parity magnetic quadrupole ordering
S. Hayami and H. Kusunose, Phys. Rev. B 104, 045117 (2021).
DOI:10.1103/PhysRevB.104.045117

6.

Multipole classiﬁcation in 122 magnetic point groups for uniﬁed understanding of multiferroic
responses and transport phenomena
M. Yatsushiro, H. Kusunose, and S. Hayami Phys. Rev. B 104, 054412 (2021).
DOI:10.1103/PhysRevB.104.054412

7.

Meron-antimeron crystals in noncentrosymmetric itinerant magnets on a triangular lattice
S. Hayami and R. Yambe, Phys. Rev. B 104, 094425 (2021).
DOI:10.1103/PhysRevB.104.094425

8.

Charge density waves in multiple-Q spin states
S. Hayami and Y. Motome, Phys. Rev. B 104, 144404 (2021).
DOI:10.1103/PhysRevB.104.144404

9.

Nonreciprocal magnon excitations by the Dzyaloshinskii-Moriya interaction on the basis of bondmagnetic toroidal multipoles354

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

T. Matsumoto and S. Hayami, Phys. Rev. B 104, 134420 (2021).
DOI:10.1103/PhysRevB.104.134420
10. Temperature-driven transition from skyrmion to bubble crystals in centrosymmetric itinerantmagnets
S. Hayami, New J. Phys. 23, 113032 (2021).
DOI:10.1088/1367-2630/ac3683
11. Phase Shift in Skyrmion Crystals
S. Hayami, T. Okubo, and Y. Motome, Nat. Commun. 12, 6927 (2021).
DOI:10.1038/s41467-021-27083-0
12. Locking of skyrmion cores on a centrosymmetric discrete lattice: Onsite versus oﬀsite
S. Hayami and R. Yambe, Phys. Rev. Research 3, 043158 (2021).
DOI:10.1103/PhysRevResearch.3.043158
13. Spin excitation spectra in helimagnetic states: Proper-screw, cycloid, vortex-crystal, and hedgehog
lattices
Y. Kato, S. Hayami, and Y. Motome Phys. Rev. B 104, 224405 (2021).
DOI:10.1103/PhysRevB.104.224405
14. Essential model parameters for nonreciprocal magnons in multisublattice systems
S. Hayami and T. Matsumoto, Phys. Rev. B 105, 014404 (2022).
DOI:10.1103/PhysRevB.105.014404
15. Skyrmion crystal and spiral phases in centrosymmetric bilayer magnets with staggered DzyaloshinskiiMoriya interaction
S. Hayami, Phys. Rev. B 105, 014408 (2022).
DOI:10.1103/PhysRevB.105.014408
16. Mechanism of antisymmetric spin polarization in centrosymmetric multiple-Q magnets based on
eﬀective chiral bilinear and biquadratic spin cross products
S. Hayami, Phys. Rev. B 105, 024413 (2022).
DOI:10.1103/PhysRevB.105.024413
17. Multiple Skyrmion Crystal Phases by Itinerant Frustration in Centrosymmetric Tetragonal Magnets
S. Hayami, J. Phys. Soc. Jpn. 91, 023705 (2022).
DOI:10.7566/JPSJ.91.023705
18. Skyrmion crystals in centrosymmetric triangular magnets under hexagonal and trigonal single-ion
anisotropy
S. Hayami, J. Magn. Magn. Mater. 553, 169220 (2022).
DOI:10.1016/j.jmmm.2022.169220
19. Helicity locking of a square skyrmion crystal in a centrosymmetric lattice system without verticalmirror symmetry
S. Hayami and R. Yambe, Phys. Rev. B 105, 104428 (2022).
DOI:10.1103/PhysRevB.105.104428

HIDA, Kazuo [ B class; 400 (B), 70 (C) ] (309)— 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

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Kazuo Hida, J. Phys. Soc. Jpn. 90, 054701 (2021).
DOI:10.7566/JPSJ.90.054701
2.

First Order Transitions Between the Gapped Spin-Liquid and Ferrimagnetic Phases in (1/2,1/2,1)
Mixed Diamond Chains with Bond Alternation
Kazuo Hida, J. Phys. Soc. Jpn. 91, 024706 (2022).
DOI:10.7566/JPSJ.91.024706

HIGUCHI, Yuji [ C class; 4600 (B), 750 (C) ] (230)— Structure and mechanical properties of crystalline polymers absorbing water molecules
1. Hydrophobic immiscibility controls self-sorting or co-assembly of peptide amphiphiles
R. Wakabayashi, R. Imatani, M. Katsuya, Y. Higuchi, H. Noguchi, N. Kamiya, and M. Goto,
Chem. Commun. 58, 585 (2021).
DOI:10.1039/D1CC05560G

HINUMA, Yoyo [ B class; 800 (B), 80 (C) ] (135)— Exploration of exotic surface sites for catalyst informatics
1. Surface activation by electron scavenger metal nanorod adsorption on TiH2, TiC, TiN, and Ti2O3
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Zen Maeno and Ken-ichi Shimizu, Phys. Chem.
Chem. Phys. 23, 16577 (2021).
2.

Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides
with zinc
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Takashi Kamachi and Ken-ichi Shimizu, Phys.
Chem. Chem. Phys. 23, 23768 (2021).

HIRATSUKA, Masaki [ B class; 900 (B), 120 (C) ] ()— Calculation of Infrared and Raman spectra by molecular dynamics simulation using machine learning— Validation of a Machine Learning Method for Predicting Vibration Spectra
HIRAYAMA, Naomi [ C class; 1800 (B), 0 (C) ] ()— Development of inter-atomic potentials of Fe-based amorphous alloys and MD simulation of crystallization process
HIYAMA, Miyabi [ C class; 3200 (B), 800 (C) ] (249)— Theoretical analysis of absorption and ﬂuorescence spectra for ﬁreﬂy bioluminescence related molecules
1. Absorption Spectra for Fireﬂy Bioluminescence Substrate Analog: TokeOni in Various pH Solutions
H. Ogawa, R. Ono, Y. Noguchi, N. Kitada, R. Saito-Moriya, S. A. Maki, H. Akiyama, H. Itabashi,
and M. Hiyama, Photochem. Photobiol. 97, 1016 (2021).
DOI:10.1111/php.13458

HOSHI, Takeo [ C class; 5200 (B), 0 (C) ] (344)— HPC-based fusion of experiment analysis, simulation and data-driven science
1. Data-driven sensitivity analysis in a total-reﬂection high-energy positron diﬀraction (TRHEPD)
Takeo Hoshi, Daishiro Sakata, Shotaro Oie, Izumi Mochizuki, Satoru Tanaka, Toshio Hyodo, andKoji Hukushima, Comput. Phys. Commun. 271, 108186 (2022).
DOI:10.1016/j.cpc.2021.108186
2.

Performance prediction of massively parallel computation by Bayesian inference
Hisashi Kohashi, Harumichi Iwamoto, Takeshi Fukaya, Yusaku Yamamoto, and Takeo Hoshi

356

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

JSIAM Letters 14 13-16 (2022).
3.

sim-trhepd-rheed – Open-source simulator of total-reﬂection high-energy positron diﬀraction (TRHEPD)
and reﬂection high-energy electron diﬀraction (RHEED)
Takashi Hanada, Yuichi Motoyama, Kazuyoshi Yoshimi, and Takeo Hoshi, Comput. Phys. Commun. in press (arXiv:2110.09477).

4.

Data-analysis software framework 2DMAT and its application to experimental measurements for
two-dimensional material structures
Yuichi Motoyama, Kazuyoshi Yoshimi, Harumichi Iwamoto, Hayato Ichinose, and Takeo Hoshi,
arXiv:2204.04484
DOI:10.48550/arXiv.2204.04484

HOTTA, Chisa [ B class; 1000 (B), 80 (C) ] (278)— Development and application of methods to calculate thermodynamic properties in low dimensional
magnets
1. Dimensional reduction in quantum spin-1/2 system on a 1/7-depleted triangular lattice
R. Makuta and C. Hotta, Phys. Rev. B 104, 224415 (2021).
DOI:10.1103/PhysRevB.104.224415

HOTTA, Takashi [ C class; 5000 (B), 0 (C) ] (188)— Research of multi-channel Kondo eﬀect emerging from heavy rare-earth ions
1. Three-Channel Kondo Eﬀect Emerging from Ho Ions
Takashi Hotta, J. Phys. Soc. Jpn. 90, 113701 (2021).
DOI:10.7566/JPSJ.90.113701

IDO, Kota [ B,C class; 4700 (B), 390 (C) ] (232)— Development of COMPutation ARchive of Exact Diagonalization(COMPARED)— Neural network quantum states for excited states in strongly correlated electron systems
1. Unconventional dual 1D2D quantum spin liquid revealed by ab initio studies on organic solids
familyKota Ido, Kazuyoshi Yoshimi, Takahiro Misawa, Masatoshi Imada, npj Quantum Materials 7, 48(2022).
DOI:10.1038/s41535-022-00452-8
Data Repository
COMPAREDhttps://isspns-gitlab.issp.u-tokyo.ac.jp/compared/compared

IITAKA, Toshiaki [ C class; 2000 (B), 0 (C) ] (115)— Structure and Property of Basalt Melt and Glass
1. A comparative study on pressure-induced structural transformations in a basaltic glass and meltfrom Ab initio molecular dynamics calculations
S. Q. Feng, A. Majumdar, H. Y. Kuang, Y. M. Pan, T. Iitaka, and J. S. Tse Phys. Chem. Miner.
48, 41 (2021).
DOI:10.1007/s00269-021-01165-3

IKEDA, Hiroaki [ B class; 400 (B), 70 (C) ] ()— Electronic structure calculations in quantum liquid crystals

357

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

IKEDA, Tatsuhiko [ B class; 600 (B), 40 (C) ] (198)— Numerical study of nonequilibrium phases in periodically driven systems with dissipation
1. Criticality and rigidity of dissipative discrete time crystals in solids
K. Chinzei and T.N. Ikeda, Phys. Rev. Research 4, 023025 (2022).
DOI:10.1103/PhysRevResearch.4.023025

IKUHARA, Yuichi [ C class; 2000 (B), 0 (C) ] (113)— Determining grain-boundary stable atomic structure by ﬁrst-principle calculations— First principles calculations for proving stable grain-boundary structures in perovskite oxides
1. Oxygen Atom Ordering on SiO2/4H-SiC 0001 Polar Interfaces formed by Wet Oxidation
M. Saito, H. Li, K. Inoue, H. Matsuhata, Y. Ikuhara, Acta Mater. 221, 117360 (2021).
DOI:10.1016/j.actamat.2021.117360
2.

Arrangement of polyhedral units for [0001]-symmetrical tilt grain boundaries in zinc oxide
K. Inoue, J.Y. Roh, K. Kawahara, M. Saito, M. Kotani, Y. Ikuhara, Acta Mater. 212 116864(2021).
DOI:10.1016/j.actamat.2021.116864

IMADA, Masatoshi [ E class; 28500 (B), 3000 (C) ] (174)— Quantum Spin Liquids on Pyrochlore Lattice— Studies on Eﬀects of Non-Local Coulomb Interaction for High Termperature Superconductivity
1. Unconventional dual 1D-2D quantum spin liquid revealed by ab initio studies on organic solids
familyKota Ido, Kazuyoshi Yoshimi, Takahiro Misawa, and Masatoshi Imada, npj Quantum Mater. 7,
48 (2022).
DOI:0.1038/s41535-022-00452-8
2.

Hidden self-energies as origin of cuprate superconductivity revealed by machine learning
Youhei Yamaji, Teppei Yoshida, Atsushi Fujimori, and Masatoshi Imada Phys. Rev. Research 3,043099 (2021).
DOI:10.1103/PhysRevResearch.3.043099

3.

Order-N orbital-free density-functional calculations with machine learning of functional derivatives
for semiconductors and metals
Fumihiro Imoto, Masatoshi Imada, and Atsushi Oshiyama, Phys. Rev. Research 3, 033198(2021).
DOI:10.1103/PhysRevResearch.3.033198

4.

Ab initioderivation of low-energy Hamiltonians for systems with strong spin-orbit interaction: Application to Ca5 Ir3 O12Maxime Charlebois, Jean-Baptiste Morée, Kazuma Nakamura, Yusuke Nomura, Terumasa Tadano,
Yoshihide Yoshimoto, Youhei Yamaji, Takumi Hasegawa, Kazuyuki Matsuhira, and Masatoshi
Imada, Phys. Rev. B 104, 075153 (2021).
DOI:10.1103/PhysRevB.104.075153

5.

Dirac-type nodal spin liquid revealed by reﬁned quantum many-body solver using neural-network
wave function, correlation ratio, and level spectroscopy
Yusuke Nomura and Masatoshi Imada, Phys. Rev. X 11, 031034 (2021).
DOI:10.1103/PhysRevX.11.031034

6.

Charge Order and Superconductivity as Competing Brothers in Cuprate High-Tc Superconductors
Masatoshi Imada J. Phys. Soc. Jpn. 90, 111009 (2021).
DOI:10.7566/JPSJ.90.111009

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

7.

Resonant Inelastic X-Ray Scattering Spectra of Cuprate Superconductors Predicted by Model ofFractionalized Fermions
Masatoshi Imada J. Phys. Soc. Jpn. 90, 074702 (2021).
DOI:10.7566/JPSJ.90.074702

8.

High-temperature superconductivity
Xingjiang Zhou, Wei Sheng Lee, Masatoshi Imada, Nandini Trivedi, Philip Phillips, Hae Young
Kee, Päivi Törmä, Mikhail Eremets Nat. Rev. Phys. 3, 125137 (2021).
DOI:10.1038/s42254-021-00324-3

9.

Local moments versus itinerant antiferromagnetism: Magnetic phase diagram and spectral properties of the anisotropic square lattice Hubbard model
Marcin Raczkowski, Fakher F. Assaad, Masatoshi Imada Phys. Rev. B 103, 462 (2021).
DOI:10.1103/PhysRevB.103.125137

INAGAKI, Kouji [ B class; 400 (B), 70 (C) ] (155)— First-principles calculation of graphitization of diamond surface and its exfoliation process
ISHIBASHI, Shoji [ C class; 1800 (B), 0 (C) ] (121)— Prediction of properties of organic ferroelectrics and piezoelectrics by ﬁrst-principles calculation
1. Hydrogen-bonded single-component organic ferroelectrics revisited by van der Waals densityfunctional theory calculations
S. Ishibashi, S. Horiuchi, and R. Kumai, Phys. Rev. Mater. 5, 094409 (2021).
DOI:10.1103/PhysRevMaterials.5.094409
2.

Large Polarization and Record-High Performance of Energy-Storage Induced by a Phase Change
in Organic Molecular Crystals
S. Horiuchi and S. Ishibashi, Chem. Sci. 12, 14198 (2021).
DOI:10.1039/d1sc02729h

ISHII, Fumiyuki [ C class; 5200 (B), 850 (C) ] (74)
— First-Principles Calculation of Spin Splitting and Anomalous Hall Conductivity in Energy Conversion
Materials— First-principles study of interface structure prediction and electronic structures
1. First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase
H. Sawahata, N. Yamaguchi, S. Minami, and F. Ishii, arXiv:2204.05949, submitted to Phys. Rev.
B.
2.

First-principles LCPAO Approach to Insulators Under Finite Electric Fields
N. Yamaguchi and F. Ishii, arXiv:2203.10441

3.

Statistical analysis of properties of non-fullerene acceptors for organic photovoltaics
N. Yamaguchi, H. Sano, H. Sawahata, M. Nakano, T. Taima, F. Ishii, M. Karakawa Jpn. J. Appl.
Phys. 61, 030905 (2022).

ISOBE, Masaharu [ B class; 800 (B), 0 (C) ] (281)— Equilibration and phase transition in the dense hard sphere systems— Nonequilibrium response and phase transition in the dense hard sphere systems
1. Non-equilibrium response and equilibration in hard disk systems
D. Mugita and M. Isobe, EPJ Web Conferences 249, 14004 (2021).
DOI:10.1051/epjconf/202124914004

359

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo2.

Diﬀusional characteristics of a Newtonian event-chain Monte Carlo in hard disk systems
H. Banno, D. Mugita, and M. Isobe, J. of Phys.: Conf. Ser. 2207 012011 (2022).
DOI:10.1088/1742-6596/2207/1/012011

3.

Molecular dynamics study of a nano-scale beta-type Stirling engine
K. Kitaya and M. Isobe, J. of Phys.: Conf. Ser. 2207 012006 (2022).
DOI:10.1088/1742-6596/2207/1/012006

ITOH, Satoru [ C class; 1800 (B), 0 (C) ] (270)— Formation of lipid rafts studied by molecular dynamics simulation
JESCHKE, Harald [ C class; 3800 (B), 0 (C) ] ()— Magnetism and superconductivity in ternary chromium chalcogenides
JOUTSUKA, Tatsuya [ B,C class; 1800 (B), 0 (C) ] (119, 120)
— Elucidation of Photocatalytic Reaction Mechanism by Ab Initio Calculations— Theoretical Analysis of Metal Film Growth Mechanism in Chemical Vapor Deposition
1. Eﬃcient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory
and Geometrically Restrained Molecular Dynamics Simulation
Tatsuya Joutsuka and Koji Ando, Chem. Lett. 50, 1325 (2021).
DOI:10.1246/cl.210132
2.

Understanding the structure of Cu-doped MgAl2O4 for CO2 hydrogenation catalyst precursor
using experimental and computational approaches
Tatsuya Joutsuka, Ryu Hamamura, Kakeru Fujiwara, Tetsuo Honma, Masahiko Nishijima, andShohei Tada, submitted.

3.

Active sites on ZnxZr1 − xO2 − x solid solution catalysts for CO2-to-methanol hydrogenation
Shohei Tada, Nagomu Ochiai, Hiroka Kinoshita, Mitsuhiro Yoshida, Natsumi Shimada, Tatsuya
Joutsuka, Masahiko Nishijima, Tetsuo Honma, Noriko Yamauchi, Yoshio Kobayashi, Kenta Iyoki,
submitted.

4.

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular
Dynamics Simulations
Tatsuya Joutsuka, submitted.
DOI:10.26434/chemrxiv-2022-9t6vf

KAGESHIMA, Hiroyuki [ C class; 1200 (B), 0 (C) ] (129)— Study on structural elementary excitations at semiconductor surfaces and interfaces
KANEKO, Ryui [ B class; 700 (B), 90 (C) ] (284, 286)
— tensor-network calculation of real time dynamics in two-dimensional cold atom systems— tensor-network study of the magnetization process of the SU(N) Heisenberg model
1. Reentrance of the Disordered Phase in the Antiferromagnetic Ising Model on a Square Latticewith Longitudinal and Transverse Magnetic Fields
R. Kaneko, Y. Douda, S. Goto, and I. Danshita, J. Phys. Soc. Jpn. 90, 073001 (2021).
DOI:10.7566/JPSJ.90.073001
2.

Symmetry-protected topological phases and competing orders in a spin-1/2 XXZ ladder with afour-spin interaction
T. Ogino, S. Furukawa, R. Kaneko, S. Morita, and N. Kawashima, Phys. Rev. B 104, 075135(2021).

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1103/PhysRevB.104.075135
3.

Multiple magnetization plateaus induced by farther neighbor interactions in an S = 1 two-leg
Heisenberg spin ladder
H. Kohshiro, R. Kaneko, S. Morita, H. Katsura, and N. Kawashima, Phys. Rev. B 104, 214409(2021).
DOI:10.1103/PhysRevB.104.214409

4.

Tensor-network study of correlation-spreading dynamics in the two-dimensional Bose-Hubbard
model
R. Kaneko and I. Danshita, Commun. Phys. 5, 65 (2022).
DOI:10.1038/s42005-022-00848-9

KARIYADO, Toshikaze [ B class; 300 (B), 0 (C) ] (320)— Electronic structure in mismatched multilayer systems: evaluation and application of the modelingscheme1. Eﬀective continuum model of twisted bilayer GeSe and origin of the emerging one-dimensionalmode
M. Fujimoto and T. Kariyado, Phys. Rev. B 104, 125427 (2021).
DOI:10.1103/PhysRevB.104.125427
2.

Disentangling Orbital Magnetic Susceptibility with Wannier Functions
T. Kariyado, H. Matsuura, and M. Ogata, J. Phys. Soc. Jpn. 90, 124708 (2021).
DOI:10.7566/JPSJ.90.124708

KASAMATSU, Shusuke [ C class; 10000 (B), 1150 (C) ] (51)
— Understanding superionic conduction in disordered materials systems— Understanding superionic conductivity in disordered systems using machine learning potential molecular dynamics
1. Enabling ab initio conﬁgurational sampling of multicomponent solids with long-range interactions
using neural network potentials and active learning
Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi, Ushio Matsumoto, Akihide Kuwabara,
and Takafumi Ogawa, submitted.

KATO, Takeo [ B class; 1100 (B), 180 (C) ] (271, 272)
— Numerical study of heat transport through a mesoscopic device— Theoretical study of spin Hall magnetoresistance by the quantum Monte Carlo method
KATO, Yusuke [ C class; 8800 (B), 800 (C) ] (215, 217)
— Eﬀects of non-diagonal spin interactions and dipole interaction on quantum spin liquids— Quantum eﬀects on chiral magnets
1. Feasibility of Kitaev quantum spin liquid in ultracold polar molecules
Kiyu Fukui, Yasuyuki Kato, Joji Nasu, and Yukitoshi Motome, submitted to Phys. Rev. B

KAWAKAMI, Norio [ C class; 8200 (B), 1100 (C) ] (182)— Excitation modes and transport phenomena in strongly correlated systems— Topological phases, transport phenomena and eﬀects of exceptional points in strongly correlated systems
1. Mott transition and magnetism in a fragile topological insulator
Ashish Joshi and Robert Peters, Phys. Rev. B 103, 165130 (2021).
DOI:10.1103/PhysRevB.103.165130

361

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo2.

Eﬀects of renormalization and non-Hermiticity on nonlinear responses in strongly correlated electron systems
Yoshihiro Michishita and Robert Peters, Phys. Rev. B 103, 195133 (2021).
DOI:10.1103/PhysRevB.103.195133

3.

Eﬀects of strong correlations on the nonlinear response in Weyl-Kondo semimetals
Akira Kofuji, Yoshihiro Michishita, and Robert Peters, Phys. Rev. B 104, 085151 (2021).
DOI:10.1103/PhysRevB.104.085151

4.

Surface exceptional points in a topological Kondo insulator
Robert Peters, Kazuhiro Kimura, Yoshihiro Michishita, Tsuneya Yoshida, and Norio Kawakamia
Phys. Rev. B 104, 235153 (2021).
DOI:10.1103/PhysRevB.104.235153

5.

Magnetism of magic-angle twisted bilayer graphene
Javad Vahedi, Robert Peters, Ahmed Missaoui, Andreas Honecker, Guy Trambly de Laissardire
SciPost Phys. 11, 083 (2021).
DOI:10.21468/SciPostPhys.11.4.083

6.

Probing three-state Potts nematic ﬂuctuations by ultrasound attenuation
Kazuhiro Kimura, Manfred Sigrist, and Norio Kawakami, Phys. Rev. B 105, 035130 (2022).
DOI:10.1103/PhysRevB.105.035130

KAWAKATSU, Toshihiro [ C class; 4600 (B), 0 (C) ] (238)— Hybrid simulations on ﬂuid-viscoelastic membrane system using multiscale simulation platform oncomplex ﬂuids (MSSP)
1. Lagrangian multiscale simulation of complex ﬂows
Y. Morii and T. Kawakatsu, Phys. Fluids 33, 093106 (2021).
DOI:10.1063/5.0063059

KAWAMURA, Hikaru [ C class; 3800 (B), 0 (C) ] (250)— Novel order 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, 014406 (2021).
DOI:10.1103/PhysRevB.103.014406
2.

Frustration-induced quantum spin liquid behavior in the s = 1/2 random-bond Heisenberg antiferromagnet on the zigzag chain
K. Uematsu, T. Hikihara, and H. Kawamura, J. Phys. Soc. Jpn. 90, 124703 (2021).
DOI:10.7566/JPSJ.90.124703

3.

Eﬀects of spin-lattice coupling and a magnetic ﬁeld in classical Heisenberg antiferromagnets on
the breathing pyrochlore lattice
K. Aoyama, M. Gen, and H. Kawamura, Phys. Rev. B 104, 184411 (2021).
DOI:10.1103/PhysRevB.104.184411

4.

Replica symmetry breaking in the RKKY skyrmion crystal system
K. Mitsumoto and H. Kawamura, Phys. Rev. B 104, 184432 (2021).
DOI:10.1103/PhysRevB.104.184432

5.

Skyrmion crystal in the RKKY system on the two-dimensional triangular lattice362

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

K. Mitsumoto and H. Kawamura, Phys. Rev. B 105, 094427(2022).
DOI:10.1103 /PhysRevB.105.094427
6.

Emergent skyrmion-based chiral order in zero-ﬁeld Heisenberg antiferromagnets on the breathing
kagome lattice
K. Aoyama and H. Kawamura, Phys. Rev. B 105, L100407 (2022).
DOI:10.1103/PhysRevB.105.L100407

7.

Spin Dynamics Simulation of the Z2 -vortex Fluctuations
Y.P. Mizuta, K. Aoyama, K. Tomiyasu, M. Matsuura, and H. Kawamura, J. Phys. Soc. Jpn.
91, 035001 (2022).
DOI:10.7566/JPSJ.91.035001

KAWAMURA, Mitsuaki [ B class; 400 (B), 80 (C) ] (305)— Crystal structure search guided by multicomponent sphere packing
KAWANO, Shoya [ D class; 1000 (B), 0 (C) ] (132)— Optical conductivity of Ca5 Ir3 O12 by ﬁrst-principles calculations
KAWASHIMA, Naoki [ E class; 38000 (B), 3600 (C) ] (172)— Tensor-Network Renormalization-Group Study of Critical Phenomena
1. Anisotropy as a diagnostic test for distinct tensor-network wave functions of integer- and halfinteger-spin Kitaev quantum spin liquids
H.-Y. Lee, T. Suzuki, Y. B. Kim and N. Kawashima, Phys. Rev. B 104, 024417(1-13) (2021).
DOI:10.1103/PhysRevB.104.024417
2.

Generating function for tensor network diagrammatic summation
W.-L. Tu, H.-K. Wu, N. Schuch, N. Kawashima and J.-Y. Chen, Phys. Rev. B 103, 205155(2021).
DOI:10.1103/PhysRevB.103.205155

3.

Multiple magnetization plateaus induced by farther neighbor interactions in an S=1 two-leg
Heisenberg spin ladder
H. Kohshiro, R. Kaneko, S. Morita, H. Katsura and N. Kawashima, Phys. Rev. B 104, 214409(2021).
DOI:10.1103/PhysRevB.104.214409

4.

Open spin chain realization of a topological defect in a one-dimensional Ising model:
Boundary and bulk symmetry: Y. Fukusumi and S. Iino, Phys. Rev. B 104, 125418 (2021).
DOI:10.1103/PhysRevB.104.125418

5.

Symmetry-protected topological phases and competing orders in a spin-1/2 XXZ ladder with afour-spin interaction
T. Ogino, S. Furukawa, R. Kaneko, S. Morita and N. Kawashima, Phys. Rev. B 104, 075135(2021).
DOI:10.1103/PhysRevB.104.075135

6.

Mott-insulator-like Bose-Einstein condensation in a tight-binding system of interacting bosons
with a ﬂat band
H. Katsura, N. Kawashima, S. Morita, A. Tanaka and H. Tasaki, Phys. Rev. Research 3, 033190(2021).
DOI:10.1103/PhysRevResearch.3.033190

7.

Scaling dimensions from linearized tensor renormalization group transformations

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X. Lyu, R. G. Xu and N. Kawashima, Phys. Rev. Research 3, 023048 (2021).
DOI:10.1103/PhysRevResearch.3.023048
8.

Universal and non-universal correction terms of Bose gases in dilute region: a quantum Monte
Carlo study
A. Masaki-Kato, Y. Motoyama and N. Kawashima, J. Phys. Soc. Jpn. 90, 034711(1-8) (2022).
DOI:10.7566/JPSJ.91.024001

KITAO, Akio [ C class; 6600 (B), 0 (C) ] (225)— Eﬃcient sampling simulation of the soft modes signiﬁcantly contribute to protein properties
1. Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade
Selection Molecular Dynamics and Markov state model
H. Hata, D. Phuoc Tran, M. Marzouk Sobeh and A. Kitao, Biophys. Physicobiol. 18, 305 (2021).
2.

The role of the half-turn in determining structures of Alzheimer’s Abeta wild-type and mutants
S. Hayward and A. Kitao, J. Struct. Biol. 213, 107792 (2021).

3.

Regulatory Switching by Concerted Motions on the Microsecond Time Scale of the Oxygen Sensor
Protein FixL
T. Yamawaki, M. Mizuno, H. Ishikawa, K. Takemura, A. Kitao, Y. Shiro and Y. Mizutani, J.
Phys. Chem. B. 16, 2835 (2021).

4.

Dissociation Pathways of the p53 DNA Binding Domain from DNA and Critical Roles of Key
Residues Elucidated by dPaCS-MD/MSM
M. M. Sobeh and A. Kitao, J. Chem. Inf. Model 62, 1294 (2021).

KOBAYASHI, Akito [ B class; 400 (B), 80 (C) ] (199)— Ordered states in strongly correlated Dirac electron systems of organic conductors
KOBAYASHI, Katsuyoshi [ B class; 400 (B), 70 (C) ] (154)— Theoretical study on electronic properties of new nanoscale surfaces and interfaces
1. Short-range magnetic interaction in a monolayer 1T-VSe2 ﬁlm revealed by element-speciﬁc x-ray
magnetic circular dichroism
K. Sumida, Y. Takeda, S. Kusaka, K. Kobayashi, and T. Hirahara, Phys. Rev. Materials 6,014006 (2022).
DOI:10.1103/PhysRevMaterials.6.014006

KOBAYASHI, Nobuhiko [ C class; 3400 (B), 600 (C) ] (92)
— First-principles study of quantum transport in nanostructures
KOBAYASHI, Ryo [ B class; 300 (B), 0 (C) ] (319)— Molecular dynamics analyses of ion migration at grain boundaries in solid state electrolyte
1. Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in
NASICON-type Li-ion conductor
R. Kobayashi, K. Nakano, and M. Nakayama, Acta Materialia 226, 117596 (2022).
DOI:10.1016/j.actamat.2021.117596

KOGA, Akihisa [ C class; 4400 (B), 750 (C) ] (231)— Spin transport through Kitaev spin liquids
1. Role of Majorana fermions in spin transport of anisotropic Kitaev model
H. Taguchi, Y. Murakami, A. Koga and J. Nasu, Phys. Rev. B 104, 125139 (2021).

364

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2.

Ferrimagnetically ordered states in the Hubbard model on the hexagonal golden-mean tiling
A. Koga and S. Coates, Phys. Rev. B 105, 104410 (2022).

3.

Photoinduced dynamics of a quasicrystalline excitonic insulator
K. Inayoshi, Y. Murakami, and A. Koga, Phys. Rev. B 105, 104307 (2022).

4.

Thermally enhanced Majorana-mediated spin transport in the Kitaev model
H. Taguchi, Y. Murakami and A. Koga, Phys. Rev. B 105, 125137 (2022).

KOMATSU, Yu [ C class; 4000 (B), 700 (C) ] (89)
— A uniﬁed understanding of thermodynamic properties in icy planets and icy moons
KONDO, Kenji [ C class; 2000 (B), 100 (C) ] (264)— Numerical Analysis for Stability and Dynamics of Magnetic Structures such as Skyrmions
KOURA, Akihide [ C class; 1400 (B), 0 (C) ] (127)— Ab initio molecular dynamics study on static structure of glass materials
1. Reproduction of Melting and Crystallization of Sodium by Machine-Learning Interatomic Potential Based on Artiﬁcial Neural Networks
A. Irie, S. Fukushima, A. Koura, K. Shimamura and F. Shimojo, J. Phys. Soc. Jpn. 90 (2021)
094603.
DOI:10.7566/JPSJ.90.094603
2.

Importance of Adjusting Coeﬃcients in Cost Function for Construction of High-Accuracy MachineLearning Interatomic Potential
A. Irie, K. Shimamura, A. Koura, and F. Shimojo, J. Phys. Soc. Jpn. 91 (2022) 045002.

3.

Thermal conductivity calculation based on GreenKubo formula using ANN potential for β-Ag2 Se
Y. Takeshita, K. Shimamura, S. Fukushima, A. Koura, and F. Shimojo, J. Phys. Chem. Solids
163, 110580 (2022).

KUNISADA, Yuji [ C class; 6200 (B), 0 (C) ] (73)
— Reduction of Rare Metals in Formic Acid Decomposition Catalysts and Oxygen Storage Materials
1. Anisotropic Growth of Copper Nanorods Mediated by Cl Ions
M. J. Saw, M. T. Nguyen, Y. Kunisada, T. Tokunaga, T. Yonezawa, ACS Omega 7 (2022)
74147420.
DOI:10.1021/acsomega.2c00359

KUROKI, Kazuhiko [ C class; 10000 (B), 900 (C) ] (53, 55)— First principles study on defect formations in new thermoelectric materials— Study on new-type of nickelate superconductors based on multiorbital models
1. Development of an eﬃcient impurity solver in dynamical mean ﬁeld theory for multiband systems:
Iterative perturbation theory combined with parquet equations
R. Mizuno, M. Ochi, and K. Kuroki, Phys. Rev. B 104, 035160 (2021).
DOI:10.1103/PhysRevB.104.035160
2.

Simpliﬁcation of the Local Full Vertex in the Impurity Problem in DMFT and Its Applications
for the Nonlocal Correlation
R. Mizuno, M. Ochi, and K. Kuroki, J.Phys. Soc. Jpn. 91, 034002 (2022).
DOI:10.7566/JPSJ.91.034002

365

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

First-principles study of defect formation energies in LaOXS2 (X =Sb,Bi)
M. Ochi and K. Kuroki, Phys.Rev.B 105, 094110 (2022).
DOI:10.1103/PhysRevB.105.094110

KUSAKABE, Koichi [ C class; 2600 (B), 300 (C) ] (104)— Evolutionary algorithm for simulation of fast chemical reaction process
1. Eﬀect of on-site Coulomb repulsion on ferromagnetic ﬂuctuations in heavily overdoped cuprates
S. Teranishi, K. Nishiguchi, S. Yunoki, and K. Kusakabe, J. Phys. Soc. Jpn. 90, 094707 (2021).
DOI:10.7566/JPSJ.90.094707
2.

Material Optimization of Potenetial High-Tc Superconducting Single-layer Cuprates
S. Teranishi, K. Nishiguchi, and K. Kusakabe, J. Phys. Soc. Jpn. 90, 054705 (2021).
DOI:10.7566/JPSJ.90.054705

3.

High magnetoresistance of a hexagonal boron nitride-graphene heterostructure-based MTJ throughexcited-electron transmission
H. Harfah, Y. Wicaksono, G. K. Sunnardianto, M. A. Majidi, and K. Kusakabe, Nanoscale Adv.
4, 117 (2022).
DOI:10.1039/D1NA00272D

4.

S=1 antiferromagnetic electron-spin systems on hydrogenated phenalenyl-tessellation molecules
for material-based quantum-computation resources
N. Morishita, Y. Oishi, T. Yamaguchi, and K. Kusakabe, Appl. Phys. Express 14, 121005 (2021).
DOI:10.35848/1882-0786/ac3b9d

5.

Zero-energy modes in a super-chiral nanographene network of phenalenyl-tessellation molecules
N. Morishita, and K. Kusakabe, Phys. Lett. A 408, 127462 (2021).
DOI:10.1016/j.physleta.2021.127462

6.

Terahertz-induced martensitic transformation in partially stabilized zirconia
M. Nagai, Y. Higashitani, M. Ashida, K. Kusakabe, H. Niioka, A. Hattori, H. Tanaka, G. Isoyama,
and N. Ozaki Research square, DOI:10.21203/rs.3.rs-130295/v1 (Preprint)
DOI:10.21203/rs.3.rs-130295/v1

LEE, Minhyeok [ C class; 1800 (B), 0 (C) ] (268)— Development of the Low-Temperature Oxidation Model for Alternative Fuels Using Machine Learning
LIAO, YUXUAN [ C class; 4200 (B), 800 (C) ] ()— Machine-learning-assisted Development of Giant Thermal-Property Database for Polymer Materials— Ultimate Suppression of Nanoheat Transport with Quasi-phononic Crystal
1. Akhiezer mechanism dominates relaxation of propagons in amorphous material at room temperature
Yuxian Liao, Junichiro Shiomi, J. Appl. Phys. 130, 035101 (2021).
DOI:10.1063/5.0050159

MAEHIRA, Takahiro [ B class; 300 (B), 30 (C) ] (168)— Electronic Structure and Fermiology of d-electron compounds
MAKINO, Takayuki [ B class; 400 (B), 0 (C) ] (164)— Electron-phonon interaction under electric ﬁelds in oxides— Parallel nonlinear regression analysis for spectroscopic data with existing Julia packages
1. Contactless Determination of Optimal Chloride Concentration for Power Conversion Eﬃciency in

366

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoPVKMAI Using Photoluminescence Spectroscopy
T. Asai et al., Photonics 8, 412 (2021).
DOI:10.3390/photonics8100412
2.

Optical properties of LiNbO2 thin ﬁlms
T. Kurachi et al., Physica B 621, 413259 (2021).
DOI:10.1016/j.physb.2021.413259

MAO, WEI [ C class; 1600 (B), 500 (C) ] ()— First-principles calculation of microscopic behaviors of hydrogen in metal oxides
MASAKI, Yusuke [ B class; 400 (B), 0 (C) ] ()— Fractional Vortices in Topological Nematic Superﬂuids
MATSUKAWA, Hiroshi [ C class; 1600 (B), 500 (C) ] ()— Physics of Friction
MATSUMOTO, Munehisa [ C class; 2000 (B), 650 (C) ] ()— Data assimilation of measurement and simulation for rare-earth permanent magnets
MATSUNAKA, Daisuke [ B class; 300 (B), 0 (C) ] (170)— First-principles Study of Defects of Magnesium Alloys
MATSUSHITA, Katsuyoshi [ C class; 200 (B), 300 (C) ] (301)— Numerical Study of Rotation-Translation Motion Transition of Cell Clusters— Simulation of Cell Collective Rotatopm
MATSUSHITA, Yu-ichiro [ C class; 9600 (B), 1100 (C) ] (58)
— Identiﬁcation of interface-state defects in power semiconductors: Approach from ab-initio calculations
1. Eﬀect of magnetocrystalline anisotropy on magnetocaloric properties of an AlFe2 B2 compound
Hung Ba Tran, Hiroyoshi Momida, Yu-ichiro Matsushita, Kazunori Sato, Yukihiro Makino, Koun
Shirai, and Tamio Oguchi, Phys. Rev. B 105, 134402 (2022).
DOI:10.1103/PhysRevB.105.134402
2.

Insight into anisotropic magnetocaloric eﬀect of CrI3
Hung Ba Tran and Hiroyoshi Momida and Yu-ichiro Matsushita and Koun Shirai and Tamio
Oguchi, Acta Materialia 231, 117851 (2022).
DOI:10.1016/j.actamat.2022.117851

MAYUMI, Koichi [ C class; 3400 (B), 800 (C) ] (245)— Molecular Dynamics Simulations of Strain-Induced Crystallization in Robust and Tough Polymer
Gels
MISAWA, Masaaki [ B class; 500 (B), 0 (C) ] (149)— Large-Scale Molecular Dynamics Simulations on Non-Equilibrium Phenomena Using First-Principles
Calculation and Machine Leaning
1. 第一原理計算と機械学習による固体材料における衝撃圧縮特性の分子動力学解析
三澤賢明, 島村孝平, 下條冬樹, セラミックス 56, 674 (2021).
2.

第一原理計算と機械学習に基づく衝撃圧縮挙動の分子動力学計算
三澤賢明, 島村孝平, 下條冬樹, 高圧力の科学と技術 31, 132 (2021).
DOI:10.4131/jshpreview.31.132

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoMIZUKAMI, Wataru [ C class; 4200 (B), 0 (C) ] (244)— Simulations of quantum-classical-hybrid algorithms for sensor materials with considering noise
1. Variational quantum simulation for periodic materials
Nobuyuki Yoshioka, Takeshi Sato, Yuya O. Nakagawa, Yu-ya Ohnishi, and Wataru Mizukami,
Phys. Rev. Research 4, 013052 (2022).
DOI:10.1103/PhysRevResearch.4.013052
2.

Solving quasiparticle band spectra of real solids using neural-network quantum states
Nobuyuki Yoshioka, Wataru Mizukami, and Franco Nori, Commun. Phys. 4, 106 (2021).
DOI:10.1038/s42005-021-00609-0

MIZUSHIMA, Takeshi [ B class; 400 (B), 80 (C) ] (304)— Numerical study on the tolerance of Majorana-based qubits in topological superconductors
1. Manipulation of Majorana Kramers Qubit and its Tolerance in Time-Reversal-Invariant Topological Superconductor
T. Sanno, M. G. Yamada, T. Mizushima, and S. Fujimoto, submitted
2.

Engineering Yang-Lee anyons via Majorana bound states
Y. Tanaka, T. Sanno, T. Mizushima, and S. Fujimoto, submitted

MOCHIZUKI, Masahito [ B,C,D class; 12100 (B), 0 (C) ] (180, 181)
— Novel dynamics of magnetic skyrmion crystal phases due to extra degrees of freedom— Numerical studies on the photoinduced phenomena of magnetic skyrmion lattices in metallic magnets— Theoretical study on the spin-wave excitations of multiple-Q magnetic hedgehogs
1. Dynamical switching of magnetic topology in microwave-driven itinerant magnet
R. Eto and M. Mochizuki, Phys. Rev. B 104, 104425 (2021).
DOI:10.1103/PhysRevB.104.104425
2.

Low-energy excitations of skyrmion crystals in a centrosymmetric Kondo-lattice magnet: Decoupled spin-charge excitations and nonreciprocity
R. Eto, R. Pohle, and M. Mochizuki, arXiv:2203.01496
DOI:10.48550/arXiv.2203.01496

3.

Dynamical phase transitions in the photodriven charge-ordered Dirac-electron system
Y. Tanaka and M. Mochizuki, arXiv:2203.04542
DOI:10.48550/arXiv.2203.04542

MOMIDA, Hiroyoshi [ C class; 2600 (B), 400 (C) ] (102)— Structure stability and electronic structures of point defects in wide-gap oxide materials
1. Tavorite-like orthorhombic Ax VPO4 F (A = Li, Na) for novel high-voltage cathodes in rechargeable
batteries
H. D. Luong, V. A. Dinh, H. Momida, and T. Oguchi, J. Alloys Compd. 875, 159963 (2021).
DOI:10.1016/j.jallcom.2021.159963
2.

First-principles study on cathode properties of Li2 M TiO4 and Na2 M TiO4 (M = V, Cr, Mn, Fe,
Co, Ni)K. Yamauchi, H. Momida, and T. Oguchi, J. Phys. Soc. Jpn. 91, 034704 (2022).
DOI:10.7566/JPSJ.91.034704

3.

Performance and reaction mechanisms of tin compounds as high-capacity negative electrodes oflithium and sodium ion batteries

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H. Kotaka, H. Momida, and T. Oguchi, Mater. Adv. 3, 2793 (2022).
DOI:10.1039/d1ma00967b
4.

Understanding doping eﬀects on P2 Nax Mn1−x My O2 (M = Li, Mg, Al, Ti, V, Cr, Fe, Co, Ni)
cathode materials for Na-ion batteries
H. D. Luong, H. Momida, V. A. Dinh, and T. Oguchi, Phys. Rev. Materials 6, 015802 (2022).
DOI:10.1103/PhysRevMaterials.6.015802

5.

Insight into anisotropic magnetocaloric eﬀect of CrI3
H. B. Tran, H. Momida, Y. Matsushita, K. Shirai, and T. Oguchi, Acta Materialia, Accepted.
DOI:10.1016/j.actamat.2022.117851

6.

Eﬀect of magnetocrystalline anisotropy on magnetocaloric properties of AlFe2 B2 compound
H. B. Tran, H. Momida, Y. Matsushita, K. Sato, Y. Makino, K. Shirai, and T. Oguchi, Phys.
Rev. B, Accepted.

MORIKAWA, Yoshitada [ C,E class; 10100 (B), 1500 (C) ] (49)
— Quantum Simulations on Dynamical Heterogeneous Catalysts
1. Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface
S. E. M. Putra, F. Muttaqien, Y. Hamamoto, K. Inagaki, A. Shiotari, J. Yoshinobu, Y. Morikawa,and I. Hamada, Phys. Rev. Materials 5, 075801 (2021).
DOI:10.1103/PhysRevMaterials.5.075801
2.

A ﬂat-lying dimer as a key intermediate in NO reduction on Cu(100)K. Kuroishi*, M. R. Al Fauzan*, T. N. Pham, Y. Wang, Y. Hamamoto, K. Inagaki, A. Shiotari,
H. Okuyama, S. Hatta, T. Aruga, I. Hamada, and Y. Morikawa, Phys. Chem. Chem. Phys. 23,
16880 (2021).
DOI:10.1039/D1CP02746H

3.

Chemical stability of hydrogen boride nanosheets in water
K. I. M. Rojas, N. T. Cuong, H. Nishino, R. Ishibiki, S. Ito, M. Miyauchi, Y. Fujimoto, S.
Tominaka, S. Okada, H. Hosono, N. B. Arboleda Jr., T. Kondo, Y. Morikawa and I. Hamada,Commun. Mater. 2, 81 (2021).
DOI:10.1038/s43246-021-00184-5

4.

Isotope eﬀect of methane adsorbed on fcc metal (111) surfaces
S. E. M. Putra, Y. Morikawa, and I. Hamada, Chem. Phys. Lett. 780, 138943 (2021).
DOI:10.1016/j.cplett.2021.138943

5.

Mechanistic insight into oxygen vacancy migration in SrFeO3 δ from DFT+U simulations
M. Alaydrus, I. Hamada, and Y. Morikawa, Phys. Chem. Chem. Phys. 23, 18628-18639 (2021).
DOI:10.1039/D1CP02452C

6.

Dry reforming of methane on Co catalysts: DFT-based insight into carbon deposition vs removal
Y.-J. Wong, H. H. Halim; N. F. Khairudin, T. N. Pham, S. E. M. Putra, Y. Hamamoto, K.
Inagaki, I. Hamada, A. R. Mohamed, and Y. Morikawa, J. Phys. Chem. C 125, 21902-21913(2021).
DOI:10.1021/acs.jpcc.1c04819

7.

Adsorption of CO2 on Terrace, Step, and Defect Sites on Pt Surfaces: A Combined TPD, XPS,
and DFT Study
Y.-J. Wong, Y.-H. Choi, S. Tanaka, H. Yoshioka, K. Mukai, H. H. Halim, A. R. Mohamed, K.
Inagaki, Y. Hamamoto, I. Hamada, J. Yoshinobu, Y. Morikawa, J. Phys. Chem. C 125, 2365723668 (2021).

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DOI:10.1021/acs.jpcc.1c05228
8.

Analysis of atomic structure, magnetic ordering, and oxygen diﬀusion in oxygen deﬁcient Sr 3 Fe2 O7 −
δ perovskite: Toward rational catalysts design
T. Ota, M. Alaydrus, H. Kizaki and Y. Morikawa, Phys. Rev. Materials 6, 015801 (2022).
DOI:10.1103/PhysRevMaterials.6.015801

MORITA, Satoshi [ B class; 600 (B), 90 (C) ] (295)— Improvement of tensor network renormalization for high-dimensional systems
1. Symmetry-protected topological phases and competing orders in a spin-1/2 XXZ ladder with afour-spin interaction
Takuhiro Ogino, Shunsuke Furukawa, Ryui Kaneko, Satoshi Morita, and Naoki Kawashima, Phys.
Rev. B 104, 075135 (2021).
DOI:10.1103/PhysRevB.104.075135
2.

Mott Insulator-like Bose-Einstein Condensation in a Tight-Binding System of Interacting Bosons
with a Flat Band
Hosho Katsura, Naoki Kawashima, Satoshi Morita, Akinori Tanaka, and Hal Tasaki, Phys. Rev.
Research 3, 033190 (2021).
DOI:10.1103/PhysRevResearch.3.033190

MOTOME, Yukitoshi [ C class; 11600 (B), 1250 (C) ] (178)— Theoretical study of symmetry breaking and quantum transport phenomena in charge-spin-orbital
coupled systems
1. Fractional corner magnetization of collinear antiferromagnets
H. Watanabe, Y. Kato, H. C. Po, and Y. Motome, Phys. Rev. B 103, 134430 (2021).
DOI:10.1103/PhysRevB.103.134430
2.

Spin moiré engineering of topological magnetism and emergent electromagnetic ﬁelds
K. Shimizu, S. Okumura, Y. Kato, and Y. Motome, Phys. Rev. B 103, 184421 (2021).
DOI:10.1103/PhysRevB.103.184421

3.

Crystal-chirality-dependent control of magnetic domains in a time-reversal-broken antiferromagnet
K. Kimura, Y. Kato, S. Kimura, Y. Motome, and T. Kimura, npj Quantum Mater. 6, 54 (2021).
DOI:10.1038/s41535-021-00355-0

4.

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, Phys. Rev. B 104, 035116 (2021).
DOI:10.1103/PhysRevB.104.035116

5.

Topological spin crystals by itinerant frustration
S. Hayami and Y. Motome, J. Phys.: Condens. Matter 33, 443001 (2021).
DOI:10.1088/1361-648X/ac1a30

6.

Vortex creation and control in the Kitaev spin liquid by local bond modulations
S.-H. Jang, Y. Kato, and Y. Motome, Phys. Rev. B 104, 085142 (2021).
DOI:10.1103/PhysRevB.104.085142

7.

Charge density waves in multiple-Q spin states
S. Hayami and Y. Motome, Phys. Rev. B 104, 144404 (2021).
DOI:10.1103/PhysRevB.104.144404

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8.

Quantum Monte Carlo method on asymptotic Lefschetz thimbles for quantum spin systems: An
application to the Kitaev model in a magnetic ﬁeld
P. A. Mishchenko, Y. Kato, and Y. Motome, Phys. Rev. D 104, 074517 (2021).
DOI:10.1103/PhysRevD.104.074517

9.

Electronic and magnetic properties of iridium ilmenites AIrO3 (A=Mg, Zn, and Mn)
S.-H. Jang and Y. Motome, Phys. Rev. Materials 5, 104409 (2021).
DOI:10.1103/PhysRevMaterials.5.104409

10. Quadratic optical responses in a chiral magnet
S. Okumura, T. Morimoto, Y. Kato, and Y. Motome, Phys. Rev. B 104, L180407 (2021).
DOI:10.1103/PhysRevB.104.L180407
11. Determinant-free fermionic wave function using feed-forward neural networks
K. Inui, Y. Kato, and Y. Motome, Phys. Rev. Research 3, 043126 (2021).
DOI:10.1103/PhysRevResearch.3.043126
12. Phase shift in skyrmion crystals
S. Hayami, T. Okubo, and Y. Motome, Nat. Commun. 12, 6927 (2021).
DOI:10.1038/s41467-021-27083-0
13. Phase degree of freedom and topology in multiple-Q spin textures
K. Shimizu, S. Okumura, Y. Kato, and Y. Motome, arXiv:2201.03290.
DOI:10.48550/arXiv.2201.03290
14. Feasibility of Kitaev quantum spin liquids in ultracold polar molecules
K. Fukui, Y. Kato, J. Nasu, and Y. Motome, arXiv:2204.06144
DOI:10.48550/arXiv.2204.06144

MURASHIMA, Takahiro [ B class; 600 (B), 90 (C) ] (293)— Development of multiscale simulation technique for liquids and solids
1. Viscosity Overshoot in Biaxial Elongational Flow: Coarse-Grained Molecular Dynamics Simulation of Ring-Linear Polymer Mixtures
T. Murashima, K. Hagita and T. Kawakatsu, Macromolecules 54, 7210 (2021).
DOI:10.1021/acs.macromol.1c00267

NADA, Hiroki [ B,C class; 500 (B), 750 (C) ] (274, 275)
— Creation of a Method for Design of Scale Formation Control Molecules by a Metadynamics Method— Elucidation of pathways for the crystallization of ionic liquids by large-scale metadynamics simulation
1. Stable Binding Conformations of Polymaleic and Polyacrylic Acids at a Calcite Surface in the
Presence of Countercations: A Metadynamics Study
H. Nada, submitted to Langmuir

NAKAGAWA, Naoko [ C class; 3800 (B), 700 (C) ] (240)— Steady states realized by a global thermodynamic balance in nonequilibrium
1. Work relation for determining the mixing free energy of small-scale mixtures
A. Yoshida and N. Nakagawa, Phys. Rev. Research, to appear (2022).

NAKAMURA, Kazuma [ C class; 2600 (B), 0 (C) ] (108)— Ab initio calcualtion for reﬂectivity for SrVO3/SrTiO3 CaCuO2/SrTiO3, and Ca5Ir3O12— Ab initio derivation of eﬀective low-energy models for SrVO3/SrTiO3 and CaCuO2/SrTiO3 multi-

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layer system
1. Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction:
Application to Ca5 Ir3 O12
M. Charlebois, J. B. Moree, K. Nakamura, Y. Nomura, T. Tadano, Y. Yoshimoto, Y. Yamaji, T.
Hasegawa, K. Matsuhira, and M. Imada, Phys. Rev. B 104, 075153 (2021).
DOI:10.1103/PhysRevB.104.075153
2.

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

NAKANO, Hiroki [ C class; 1400 (B), 450 (C) ] (266)— Numerical study on low-energy states of quantum spin systems
1. Magnetization process of the S=1/2 Heisenberg antiferromagnet on the ﬂoret pentagonal lattice
R. Furuchi, H. Nakano, N. Todoroki, and T. Sakai, J. Phys. Commun. 5 125008 (2021).
DOI:10.1088/2399-6528/ac3f7a

NAKANO, Hiroyoshi [ C class; 4000 (B), 0 (C) ] (247)— Molecular dynamics study of surface nanobubbles under non-equilibrium conditions
1. Molecular dynamics study of shear-induced long-range correlations in simple ﬂuids
Hiroyoshi Nakano and Yuki Minami, Phys. Rev. Research in press.

NAKAYAMA, Takashi [ C class; 3000 (B), 700 (C) ] (93)— First-principles study on charging-induced structure phase transitions of thin ﬁlm oxides
1. Clustering feature of metal atoms in pentacene molecular solids: the ﬁrst-principles study
S. Watanabe, Y. Tomita, K. Kawabata, T. Nakayama, Jpn. J. Appl. Phys. 61, 021003 (2022).
DOI:10.35848/1347-4065/ac41e22.

Impacts of terminal molecules on metal-atom diﬀusion into alkane self-assembled-monolayer ﬁlms:
ﬁrst-principles study
S. Watanabe, T. Nakayama, Jpn. J. Appl. Phys. 60, 125505 (2021).
DOI:10.35848/1347-4065/ac3181

3.

New types of resonant tunneling currents at Si-p/n junctions: One-dimensional model calculation
S. Cho, T. Nakayama, Jpn. J. Appl. Phys. 60, 054002 (2021).
DOI:10.35848/1347-4065/abf782

NASU, Joji [ C class; 3800 (B), 800 (C) ] (190)— Numerical study of topological thermal transport in Kitaev-related systems
1. Role of Majorana fermions in spin transport of anisotropic Kitaev model
H. Taguchi, Y. Murakami, A. Koga, and J. Nasu, Phys. Rev. B 104, 125139 (2021).
2.

Field-angle dependence of thermal Hall conductivity in a magnetically ordered Kitaev-Heisenberg
system
S. Koyama and J. Nasu, Phys. Rev. B 104, 075121 (2021).

3.

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, Phys. Rev. B 104, 035116-1-17 (2021).

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4.

Majorana correlations in the Kitaev model with ordered-ﬂux structures
A. Koga, Y. Murakami, and J. Nasu, Phys. Rev. B 103, 214421 (2021).

5.

Field-angle dependence of thermal transport in Kitaev-Γ model
S. Koyama and J. Nasu, J. Phys.: Conf. Ser. 2164, 012071 (2022).

NIKI, Kaori [ B,C class; 400 (B), 250 (C) ] (143)— Calculation of photoelectron angle distribution in the photoexcitation process on the organic molecules
adsorbed surface— Development of time-resolved analysis method for molecular crystal surface
1. A Faster Method of Photoelectron Intensity Calculation Based on Multiple Scattering Theory
M. Haniuda, M. Nozaki, and K. Niki, J. Surf. Sci. and Nanotech.
2.

The electronic and structural dynamics of CuPc
Kiana Baumgartner, Misa Nozaki, Christian Metzger, Masato Haniuda, Kaori Niki, Daria PopovaGorelova, Kai Rossnage, Markus Scholz, Science

NISHIDATE, Kazume [ C class; 400 (B), 0 (C) ] (163)— First-principles electronic structure calculation of double-perovskite photocatalyst
NISHIGUCHI, Kazutaka [ B class; 400 (B), 0 (C) ] (314)— Theoretical study of thermoelectric properties in doped Fe2 VAl: A weak-coupling approach
1. Possibility of N-type Doping in CaAl2 Si2 -type Zintl Phase Compound CaZn2 X2 (X = As, P)
K. Nishiguchi, M. Ochi, C. H. Lee, and K. Kuroki, J. Phys. Soc. Jpn., in press.

NOGUCHI, Hiroshi [ C class; 11600 (B), 1250 (C) ] (212)— structure formation of biomembrane
1. Binding of anisotropic curvature-inducing proteins onto membrane tubes
H. Noguchi, C. Tozzi, and M. Arroyo Soft Matter 18, 3384 (2022).
DOI:10.1039/D2SM00274D
2.

Hydrophobic immiscibility controls self-sorting or co-assembly of peptide amphiphiles
Rie Wakabayashi, Rino Imatani, Mutsuhiro Katsuya, Yuji Higuchi, Hiroshi Noguchi, Noriho
Kamiya, and Masahiro Goto Chem. Commun. 58, 585 (2022).
DOI:10.1039/D1CC05560G

3.

Eﬀects of gas-liquid phase transitions on soundwave propagation: A molecular dynamics study
Y. Asano, H. Watanabe, and H. Noguchi Phys. Rev. Fluids, (2022) in press.

NOGUCHI, Yoshifumi [ C class; 5200 (B), 800 (C) ] (78)
— XAS simulations by ﬁrst-principles GW+Bethe-Salpeter method
1. Absorption Spectra for Fireﬂy Bioluminescence Substrate Analog: TokeOni in Various pH Solutions
Haruhisa Ogawa, Ryohei Ono, Yoshifumi Noguchi, Nobuo Kitada, Ryohei Saito-Moriya, Shojiro
A. Maki, Hidefumi Akiyama, Hideyuki Itabashi, and Miyabi Hiyama, Photochem. Photobiol.
97, 1016 (2021).
DOI:10.1111/php.13458
2.

Exciton maps for thermally activated delayed ﬂuorescence active/inactive carbazole benzonitrile
derivatives

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Yoshifumi Noguchi, J. Chem. Phys. 155, 204302 (2021).
DOI:10.1063/5.0068402
3.

Fragment-Based Excited-State Calculations Using the GW Approximation and the Bethe −Salpeter Equation
Takatoshi Fujita and Yoshifumi Noguchi, J. Phys. Chem. A 125, 10580 (2021).
DOI:10.1021/acs.jpca.1c07337

NOMURA, Yusuke [ C class; 5200 (B), 800 (C) ] (184)— Finite-temperature calculations for quantum many-body systems using Boltzmann machine
1. RESPACK: An ab initio tool for derivation of eﬀective low-energy model of material
Kazuma Nakamura, Yoshihide Yoshimoto, Yusuke Nomura, Terumasa Tadano, Mitsuaki Kawamura, Taichi Kosugi, Kazuyoshi Yoshimi, Takahiro Misawa, and Yuichi Motoyama, Comput.
Phys. Commun. 261, 107781 (2021).
DOI:10.1016/j.cpc.2020.107781
2.

Helping restricted Boltzmann machines with quantum-state representation by restoring symmetry
Yusuke Nomura, J. Phys.: Condens. Matter 33, 174003 (2021).

3.

qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions
Akishi Matsugatani, Seishiro Ono, Yusuke Nomura, and Haruki Watanabe, Comput. Phys. Commun. 264, 107948 (2021).
DOI:10.1016/j.cpc.2021.107948

4.

Purifying Deep Boltzmann Machines for Thermal Quantum States
Yusuke Nomura, Nobuyuki Yoshioka, and Franco Nori, Phys. Rev. Lett. 127, 060601 (2021).

5.

Dirac-Type Nodal Spin Liquid Revealed by Reﬁned Quantum Many-Body Solver Using NeuralNetwork Wave Function, Correlation Ratio, and Level Spectroscopy
Yusuke Nomura and Masatoshi Imada, Phys. Rev. X 11, 031034 (2021).

6.

Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction:
Application to Ca5Ir3O12
Maxime Charlebois, Jean-Baptiste More, Kazuma Nakamura, Yusuke Nomura, Terumasa Tadano,
Yoshihide Yoshimoto, Youhei Yamaji, Takumi Hasegawa, Kazuyuki Matsuhira, and Masatoshi
Imada, Phys. Rev. B 104, 075153 (2021).
DOI:10.1103/PhysRevB.104.075153

NOZAWA, Kazuki [ C class; 400 (B), 400 (C) ] (137)— First-principles calculations of complex metallic alloy surfaces
OBATA, Masao [ B class; 700 (B), 120 (C) ] (136)— Analysis of ferroelectric-ferromagnetic interface and magnetic material with an anisotropic crystal
structure— Analysis of insulator-ferromagnetic interface and magnetic material with an anisotropic crystal structure
1. Eﬀect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory
alloysZelený, Martin and Sedlák, Petr and Heczko, Oleg and Seiner, Hanuš and Vertát, Petr andObata, Masao and Kotani, Takao and Oda, Tatsuki and Straka, Ladislav, Mater. Des. 209,
109917 (2021).
DOI:10.1016/j.matdes.2021.109917

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ODA, Tatsuki [ C class; 4800 (B), 950 (C) ] (83)
— Analyses on electronic structure and magnetoelectric eﬀect in high-performance spintronics and magnetic materials
1. Eﬀect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory
alloysMartin Zelen, Petr Sedlk, Oleg Heczko, Hanu Seiner, Petr Vett, Masao Obata, Takeo Kotani,
Tatsuki Oda, and Ladislav Straka, Materials & Design 209, 109917 (2021).

OGUCHI, Tamio [ C class; 3200 (B), 350 (C) ] (99)
— Magnetocaloric Eﬀect of Transition-Metal Alloys
1. Tavorite-type orthorhombic Ax VPO4 F (A = Li, Na) for novel high-voltage cathodes in rechargeable batteries
Huu Duc Luong, Van An Dinh, Hiroyoshi Momida, Tamio Oguchi, J. Alloys Compd. 875, 159963(2021).
2.

CrySPY: a crystal structure prediction tool accelerated by machine learning
Tomoki Yamashita, Shinichi Kanehira, Nobuya Sato, Hiori Kino, Kei Terayama, Hikaru Sawahata,
Takumi Sato, Futoshi Utsuno, Koji Tsuda, Takashi Miyake, Tamio Oguchi, Sci. Technol. Adv.
Mater.: Methods 1, 87 (2021).

3.

Atomic-layer stacking dependence of the magnetocrystalline anisotropy in Fe-Co multilayer thinﬁlms at MgO(001) interface
K. Nakamura, K. Nozaki, K. Hayashi, A.-M. Pradipto, M. Weinert, T. Oguchi, J. Magn. Magn.
Mater. 537, 168175 (2021).

4.

Electric-ﬁeld tuning of magnetic properties of bilayer VI3 : A ﬁrst-principles study
Thi Phuong Thao Nguyen, Kunihiko Yamauchi, Tamio Oguchi, Danila Amoroso, Silvia Picozzi,
Phys. Rev. B 104, 014414 (2021).

5.

First-Principles Study on Cathode Properties of Li2 M TiO4 and Na2 M TiO4 (M = V, Cr, Mn, Fe,
Co, Ni)Kunihiko Yamauchi, Hiroyoshi Momida, Tamio Oguchi:, J. Phys. Soc. Jpn. 91, 034704 (2022).

6.

Understanding doping eﬀects on P2 Nax Mn1−y My O2 (M =Li, Mg, Al, Ti, V, Cr, Fe, Co, Ni)
cathode materials for Na-ion batteries
Huu Duc Luong, Hiroyoshi Momida, Van An Dinh, Tamio Oguchi, Phys. Rev. Mater. 6, 015802(2022).

7.

Performance and reaction mechanisms of tin compounds as high-capacity negative electrodes oflithium and sodium ion batteries
Hiroki Kotaka, Hiroyoshi Momida, Tamio Oguchi, Mater. Adv. 3, 2793-2799 (2022).

8.

Spin-Polarized Band Structure in MoTe2 /Bi2 Se3 Heterostructure Designed from First Principles
Kunihiko Yamauchi, Ryoma Shimazu, Tamio Oguchi, J. Phys. Soc. Jpn. 91, 044705 (2022).

9.

Insight into anisotropic magnetocaloric eﬀect of CrI3
Hung Ba Tran, Hiroyoshi Momida, Yu-ichiro Matsushita, Koun Shirai, Tamio Oguchi,
Mater. 231, 117851 (2022).

Acta

10. Eﬀect of magnetocrystalline anisotropy on magnetocaloric properties of an AlFe2 B2 compound
Hung Ba Tran, Hiroyoshi Momida, Yu-ichiro Matsushita, Kazunori Sato, Yukihiro Makino, Koun
Shirai, Tamio Oguchi, Phys. Rev. B 105, 134402 (2022).

375

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoOHKUBO, Yuji [ B class; 400 (B), 0 (C) ] (161)— Clariﬁcation of atomistic mechanism application of process design for adhesion interface between
metal and plasma-treated ﬂuoropolymers using ﬁrst principles calculation
OHMURA, Satoshi [ C class; 2200 (B), 0 (C) ] (112)— Ab initio molecular dynamics study on ion-conduction mechanisms of perovskite-type oxide
1. Liquid Structure of Tantalum under Internal Negative Pressure
Katagiri, K. and Ozaki, N. and Ohmura, S. and Albertazzi, B. and Hironaka, Y. and Inubushi,
Y. and Ishida, K. and Koenig, M. and Miyanishi, K. and Nakamura, H. and Nishikino, M. andOkuchi, T. and Sato, T. and Seto, Y. and Shigemori, K. and Sueda, K. and Tange, Y. and Togashi,
T. and Umeda, Y. and Yabashi, M. and Yabuuchi, T. and Kodama, R., Phys. Rev. Lett. 126,
175503 (2021).
DOI:10.1103/PhysRevLett.126.175503
2.

Tracking the light-driven layer stacking of graphene oxide
Yajima and Ryo Shikata and Tomohiro Iguchi and Keishi Akada and Shoji Yoshida and Jun-ichi
Fujita and Shin-ya Koshihara and Yuta Nishina, Carbon 183, 612 (2021).
DOI:10.1016/j.carbon.2021.07.058

OHNISHI, Masato [ C class; 4600 (B), 750 (C) ] (87)
— Low Thermal Conductance Generated by van der Waals Interaction
1. Strain-induced band modulation of thermal phonons in carbon nanotubes
Masato Ohnishi, Junichiro Shiomi, Phys. Rev. B 104, 014306 (2021).

OHNO, Akira [ B class; 400 (B), 70 (C) ] ()— Correlation between Order Parameter and Electron Transport Mechanism in Liquid Crystal
OHNO, Kaoru [ C class; 6600 (B), 950 (C) ] (68)— Improvement and application of all-electron mixed basis program
1. Study on Ni-Ti alloys around equiatomic composition by the ﬁrst-principles phase ﬁeld method
K. Ohno, M. Tsuchiya, R. Kuwahara, R. Sahara, S. Bhattacharyya, and T. N. Pham, Comp.
Mat. Sci. 191, 110284 (2021).
DOI:10.1016/j.commatsci.2021.110284
2.

Eﬀect of the Pt concentration on microstructures of Ti-Pt alloys using the ﬁrst-principles phaseﬁeld method
Thi Nu Pham, Kaoru Ohno, Ryoji Sahara, Riichi Kuwahara, and Swastibrata Bhattacharyya,
Acta Materialia 215, 117050 (2021).
DOI:10.1016/j.actamat.2021.117050

OHSAWA, Kazuhito [ C class; 400 (B), 0 (C) ] (159)— Study of interaction between radiation damage and interstitial atom
OHTO, Tatsuhiko [ C class; 4000 (B), 0 (C) ] (91)
— First-principles transport calculations for single-molecular junctions
OHTSUKI, Tomi [ C class; 5600 (B), 850 (C) ] (228)— Critical phenomena in novel Anderson transitions
1. Analysis of KohnSham Eigenfunctions Using a Convolutional Neural Network in Simulations of
the MetalInsulator Transition in Doped Semiconductors

376

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Y. Harashima, T. Mano, K. Slevin, T. Ohtsuki, J. Phys. Soc. Jpn. 90, 094001 (2021).
DOI:10.7566/JPSJ.90.094001

OKADA, Ken [ C class; 3600 (B), 650 (C) ] ()— Variational Monte Carlo study of twisted bilayer graphene
OKAZAKI, Susumu [ C class; 3600 (B), 700 (C) ] (243)— Investigation of the molecular origins of the mechanical and thermal properties of realistic biopolymers using all-atomistic molecular dynamics
1. Algorithm to minimize MPI communications in the parallelized fast multipole method combinedwith molecular dynamics calculations
Yoshimichi Andoh,Shin-ichi Ichikawa,Tatsuya Sakashita,Noriyuki Yoshii,Susumu Okazaki, J. comput. chem. 42, 1073 (2021),
DOI:10.1002/jcc.26524
2.

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),
DOI:10.1016/j.polymer.2021.123809

3.

Three-dimensional free-energy landscape of hydrogen and oxygen molecules in polymer electrolyte
membranes: Insight into diﬀusion paths
Tetsuro Nagai, Kazushi Fujimoto, Susumu Okazaki, J. Chem. Phys. 156, 044507 (2022),
DOI:10.1063/5.0075969

4.

Dynamic Monte Carlo calculation generating particle trajectories which satisfy diﬀusion equation
for heterogeneous systems with position-dependent diﬀusion coeﬃcient and free energy
Tetsuro Nagai, Akira Yoshimori, Susumu Okazaki, J. Chem. Phys. 156, 154506 (2022),
DOI:10.1063/5.0086949

OKUBO, Masashi [ B class; 400 (B), 30 (C) ] (157)— Development of all-solid-state capacitors using sulﬁde-based solid electrolytes
OKUBO, Tsuyoshi [ C class; 11600 (B), 1300 (C) ] (210)— Finite temperature property of the Kitaev models— Finite temperature property of the Kitaev spin liquid
1. Bond-weighted Tensor Renormalization GroupD. Adachi, T. Okubo and S. Todo, Phys. Rev. B, 105, L060402 (2022).
DOI:10.1103/PhysRevB.105.L060402
2.

Phase Shift in Skyrmion Crystals
S. Hayami, T. Okubo, and Y. Motome, Nature Commun., 12, 6927 (2021).
DOI:10.1038/s41467-021-27083-0

3.

TeNeS: Tensor Network Solver for Quantum Lattice Systems
Y. Motoyama, T. Okubo, K. Yoshimi, S. Morita, T. Kato, and N. Kawashima, arXiv:2112.13184
DOI:10.48550/arXiv.2112.13184

4.

Possibility of a topological phase transition in two-dimensional frustrated Heisenberg spin systems
T. Okubo and N. Kawashima, arXiv:2112.15053
DOI:10.48550/arXiv.2112.15053

377

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

OKUMURA, Hisashi [ C class; 5600 (B), 850 (C) ] (227)— Molecular dynamics simulations for assembly and disassembly of protein aggregates
1. 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 125, 4964 (2021).
DOI:10.1021/acs.jpcb.0c11491
2.

Implementations of replica-permutation and replica sub-permutation methods into LAMMPS
M. Yamauchi, G. La Penna, S. G. Itoh, and H. Okumura, Comput. Phys. Commun. 276, 108362(2022).
DOI:10.1016/j.cpc.2022.108362

ONO, Atsushi [ B class; 300 (B), 0 (C) ] (204)— Photoinduced nonequilibrium dynamics in correlated electron systems
1. Ultrafast reorientation of the Néel vector in antiferromagnetic Dirac semimetals
A. Ono and S. Ishihara, npj Comput. Mater. 7, 171 (2021).
DOI:10.1038/s41524-021-00641-2

ONO, Shota [ B,C class; 1100 (B), 300 (C) ] (126)— Stability of atomically thin alloys— Stability of atomically thin alloys: II
1. Theoretical prediction on the immiscible Pb-Sn alloy stabilized on metal surfaces
S. Ono, J. Yuhara, and J. Onoe, Chem. Phys. Lett. 776, 138696 (2021).
DOI:10.1016/j.cplett.2021.138696
2.

Metastability relationship between two- and three-dimensional crystal structures: a case study of
the Cu-based compounds
S. Ono, Sci. Rep. 11, 14588 (2021).
DOI:10.1038/s41598-021-94034-6

3.

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag,
and Au)S. Ono, Phys. Rev. Materials 5, 104004 (2021).
DOI:10.1103/PhysRevMaterials.5.104004

ONO, Tomoya [ C class; 9400 (B), 800 (C) ] (60)
— Development of ﬁrst-principles electronic-structure and transport calculation code RSPACE and simulations for device
1. Theoretical investigation of vacancy related defects at 4H-SiC(0001̄)/SiO2 interface after wet
oxidation
M. Tsunasaki, T. Ono and M. Uemoto, Jpn. J. Appl. Phys. 61 (2022) SH1001.
2.

First-Principles Study on Structure and Anisotropy of High N-atom Density Layer in 4H-SiC
M. Uemoto, N. Komatsu, Y. Egami and T. Ono, J. Phys. Soc. Jpn. 90 (2021) 124713.

ORIMOTO, Yuuichi [ C class; 1600 (B), 350 (C) ] (116)— First principles calculations of two-dimensional ordering process at organic/inorganic materials interface
OSHIKAWA, Masaki [ B class; 600 (B), 90 (C) ] (291)— Study on gapless SPT phases in quantum spin systems

378

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo1.

Z2 -enriched symmetry indicators for topological superconductors in the 1651 magnetic spacegroupsSeishiro Ono, Hoi Chun Po, and Ken Shiozaki, Phys. Rev. Research 3, 023086 (2021).
DOI:10.1103/PhysRevResearch.3.023086

2.

qeirreps: An open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions
Akishi Matsugatani, Seishiro Ono, Yusuke Nomura, and Haruki Watanabe, Comput. Phys. Commun. 264, 107948 (2021).
DOI:10.1016/j.cpc.2021.107948

3.

Resolving the Berezinskii-Kosterlitz-Thouless transition in the two-dimensional XY model withtensor-network-based level spectroscopy
Atsushi Ueda and Masaki Oshikawa, Phys. Rev. B 104, 165132 (2021).
DOI:10.1103/PhysRevB.104.165132

4.

Tensor Network Renormalization Study on the Crossover in Classical Heisenberg and RP2 Models
in Two Dimensions
Atsushi Ueda and Masaki Oshikawa, arXiv.2202.07042
DOI:10.48550/arXiv.2202.07042

OSHIYAMA, Atsushi [ E class; 32500 (B), 3300 (C) ] (42)— Clariﬁcation of Microscopic Mechanisms of Semiconductor Epitaxial Growth and Device-Interface
Formation by Large-Scale Quantum-Theory-Based Computations
1. 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, 149542 (2021).
2.

Microscopic mechanism of adatom diﬀusion on stepped SiC surfaces revealed by ﬁrst-principles
calculations
K. Seino and A. Oshiyama, Appl. Surf. Sci. 561, 149927 (2021).

3.

Defect-free interface between amorphous (Al2 O3 )1−x (SiO2 )x revealed by ﬁrst-principle molecular
dynamics simulations
K. Chokawa, K. Shiraishi and A. Oshiyama, Appl. Phys. Lett. 119, 011602 (2021).

4.

Order-N orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals
F. Imoto, M. Imada adn A. Oshiyama, Phys. Rev. Research 3, 033198 (2021).

OTANI, Minoru [ E class; 14500 (B), 2200 (C) ] (342)— Development and Application of electrochemical-reaction simulation methods at the solid/solution
interfaces
OTSUKI, Michio [ C class; 2200 (B), 550 (C) ] (258)— Three-Dimensional Finite Element Analysis of Friction between solids
OZAKI, Taisuke [ C class; 5000 (B), 350 (C) ] (85)
— Prediction of new crystal structures based on the densest ternary sphere packings
1. Densest ternary sphere packings
Ryotaro Koshoji and Taisuke Ozaki, Phys. Rev. E 104, 024101 (2021).
DOI:10.1103/PhysRevE.104.024101

379

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoOZEKI, Yukiyasu [ C class; 7600 (B), 0 (C) ] (218)— Development and improvement of dynamical scaling analysis for critical phenomena— Development and improvement of dynamical scaling analysis for critical phenomena II
RAEBIGER, Hannes [ C class; 5000 (B), 800 (C) ] (81)— First principles theory of carrier localization in transition metal compounds
1. Parallel alignment of methylammonium cations in orthorhombic CH3 NH3 PbCl3 single crystal
observed by polarized micro-Raman scattering spectroscopy
Y. Kim, S. Bae,J. Park, T. T. .T. Nguyen, H. R. Jung, W. Jo, Y.-H. Kim, H. Raebiger, S. Yoon,
Chem. Mater. 34, 2972 (2022).
DOI:10.1021/acs.chemmater.1c03744
2.

Strain engineering to release trapped hole carriers in p-type haeckelite GaN
S. Bae, Y.-G. Kang, K. Ichihashi, M. Khazaei, V. Swamy, M. J. Han, K. J. Chan, K.-i. Shudo,
H. Raebiger, ACS Appl. Electron. Mater. 3, 5257 (2021).
DOI:10.1021/acsaelm.1c00765

3.

MXene Phase with C3 Structure Unit: A Family of 2D Electrides
S. Bae, W. Espinoza-Garcı́a, J-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. 31,
2100009 (2021).
DOI:10.1002/adfm.202100009

SAITO, Mineo [ C class; 8200 (B), 0 (C) ] (67)— First-principles calculations on muon in solids
1. Electronic Band Structures of Group-IV Two-Dimensional Materials: Spin-Orbit Coupling andGroup Theoretical Analysis
S. A. Puturi, Y. Yamaguchi, T. A. Ariasoca, M. Y. H. Widianto, K. Tagami and M. Saito, Surf.
Sci. 714, 121917 (2021) .
DOI:10.1016/j.susc.2021.121917
2.

Electronic Structures of Puckered Bilayer Group-V Two-Dimensional Materials: Group Theoretical analysis
M. Y. H. Widianto, A. Zaharo, N. A. P. Namari1, and M. Saito, Jpn. J. Appl. Phys. 60, 061001(2021) .
DOI:10.35848/1347-4065/ac0004

3.

Analysis of Band Structures of Phosphorene and Bithemauthene Based on the Double Group
TheoryM. Y. H. Widianto and M. Saito, Jpn. J. Appl. Phys. 61, 035503 (2022) .
DOI: 10.35848/1347-4065/ac4c4e

SAKAGUCHI, Norihito [ C class; 6200 (B), 0 (C) ] (72)
— Reduction of Rare Metals in Fuel Cell Catalysts and Hydrogen Permeable Membrane
1. Anisotropic Growth of Copper Nanorods Mediated by Cl− Ions
M. J. Saw, M. T. Nguyen, Y. Kunisada, T. Tokunaga, T. Yonezawa, ACS Omega 7, 7414 (2022).
DOI:10.1021/acsomega.2c00359

SAKAI, Masatoshi [ B class; 500 (B), 100 (C) ] (298)— Charge order structure in organic charge order materials— Origin of the electronic conductivity on organic charge order materials

380Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

SAKAI, Toru [ C class; 4800 (B), 150 (C) ] (235, 236)
— Numerical Diagonalization Study on Magnetization Process of Quantum Spin Chain with the Biquadratic Interaction— Numerical Diagonalization Study on Quantum Phase Transitions of Frustrated Spin Systems
1. Quantum spin nematic liquid in the S=1 antiferromagnetic chain with the biquadratic interaction
T. Sakai, AIP Advances 11, 015306 (2021).
2.

EPR Theories for Selection Rules to Observe the Spin Gap
T. Sakai, Applied Magnetic Resonance 52, 507 (2021).

3.

Magnetization process of the S=1/2 Heisenberg antiferromagnet on the ﬂoret pentagon lattice
R. Furuchi, H. Nakano, N. Todoroki and T. Sakai, J. Phys. Commun. 5, 125008 (2021).

4.

Field-Induced Quantum Spin Nematic Liquid Phase in the S=1 Antiferromagnetic Heisenberg
Chain with Additional Interactions
T. Sakai, H. Nakano, R. Furuchi and K. Okamoto, J. Phys.: Conf. Ser. 2164, 012030 (2022).

5.

Magnetization plateau of the distorted diamond spin chain with anisotropic ferromagnetic interaction
T. Sakai, K. Okamoto, H. Nakano and R. Furuchi, AIP Advances 12, 035030 (2022).

SAKAKIBARA, Hirofumi [ B class; 400 (B), 70 (C) ] (152)— Automatic generation of ﬁrst-principle eﬀective models based on MLO
SAKASHITA, Tatsuya [ B class; 200 (B), 120 (C) ] (318)— Development of integrated interface of eigensolvers Rokko and application to quantum spin systems
SASAKI, Takehiko [ C class; 2200 (B), 400 (C) ] (106)— Study on Hydration Process of Cellobiose by First Principles Calculations
1. The mechanism of sorbitol dehydration in hot acidic solutions
T. Kondo, T. Sasaki, M. Shiga, J. Comput. Chem. 42, 1783 (2021).
DOI:10.1002/jcc.26710
2.

X-ray absorption spectra of aqueous cellobiose: Experiment and theory
D. Akazawa, T. Sasaki, M. Nagasaka, M. Shiga, J. Chem. Phys. 156, 044202 (2022).
DOI:10.1063/5.0078963

SATO, Kazunori [ B class; 500 (B), 40 (C) ] (147)— Computational materials design of Ag, Cu chalcogenide based thermoelectric materials
SATO, Taku [ B class; 400 (B), 70 (C) ] ()— Magnetic excitations in the quantum pyrochlore magnet
SEKI, Yuya [ B class; 400 (B), 30 (C) ] (311)— Quantum simulation using Ising models
SHAO, Cheng [ C class; 5200 (B), 850 (C) ] ()— First principles based investigation of phonon-magnon coupling in ferromagnetic insulator— Machine-learning optimization of metal-insulator superlattice thermoelectric materials
SHIMADA, Toshihiro [ B class; 400 (B), 70 (C) ] (151)— Electronic structure calculation of organic crystals with high molecular weight381

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

1.

Interaction between alkali metals and diamond: etching and charge states of NV centers
Hiroki Takehana, Ichiro Yamane, Takashi Yanase, Taro Nagahama, Toshihiro Shimada, Carbon,
182, 585 (2021).
DOI:10.1016/j.carbon.2021.06.059

2.

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

SHIMAMURA, Kohei [ C class; 2600 (B), 900 (C) ] (101)— Study of Eﬃcient Training Data Generation Method for Constructing Artiﬁcial Neural Network Force
Field III
1. Estimating Thermal Conductivity of α-Ag2 Se Using ANN Potential with Chebyshev Descriptor
K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo, Chem. Phys. Lett. 778,
138748 (2021).
DOI:10.1016/j.cplett.2021.138748

SHIMOJO, Fuyuki [ C class; 9400 (B), 1150 (C) ] (59)— First-Principles Molecular-Dynamics Study of Structural and Electronic Properties of Covalent Liquids and Glasses under Pressure
1. Estimating Thermal Conductivity of α-Ag2 Se Using ANN Potential with Chebyshev Descriptor
K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo, Chem. Phys. Lett. 778,
138748 (2021).
DOI:10.1016/j.cplett.2021.138748
2.

Reproduction of Melting and Crystallization of Sodium by Machine-Learning Interatomic Potential based on Artiﬁcial Neural Networks
A. Irie, S. Fukushima, A. Koura, K. Shimamura, and F. Shimojo, J. Phys. Soc. Jpn. 90, 094603(2021).
DOI:10.7566/JPSJ.90.094603

SHIMOKAWA, Tokuro [ C class; 4000 (B), 500 (C) ] (239)— Thermal eﬀects on quantum frustrated magnetisms
1. Quantum spin solver near saturation: QS3
H. Ueda, S. Yunoki, and T. Shimokawa, Comput. Phys. Commun. 277, 108369 (2022).
DOI:10.1016/j.cpc.2022.108369

SHINODA, Wataru [ E class; 13500 (B), 2150 (C) ] (208)— Molecular Simulation of Soft Materials using All-Atom and Coarse-Grained Force Field
1. Hemimicelle formation of semi-ﬂuorocarbon chains at airwater interface: coarse-grained molecular
dynamics study with an extension of the SPICA force ﬁeld
Hari OS Yadav, Shogo Harada, An-Tsung Kuo, Shingo Urata, Wataru Shinoda, Mol. Phys. 119,e21910355 (2021).
DOI:10.1080/00268976.2021.1910355
2.

Analyzing the Role of Surfactants in the Colloidal Stability of Nanoparticles in Oil through CoarseGrained Molecular Dynamics Simulations
Mark Z Griﬃths, Wataru Shinoda, J. Phys. Chem. B 125, 6315 (2021).
DOI:10.1021/acs.jpcb.1c01148

382

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo3.

All-atom molecular dynamics study of hepatitis B virus containing pregenome RNA in solution
Kazushi Fujimoto, Youhei Yamaguchi, Ryo Urano, Wataru Shinoda, Tetsuya Ishikawa, Katsumi
Omagari, Yasuhito Tanaka, Atsushi Nakagawa, Susumu Okazaki, J. Chem. Phys. 155, 145101(2021).
DOI:10.1063/5.0065765

4.

SPICA Force Field for Proteins and Peptides
Shuhei Kawamoto, Huihui Liu, Yusuke Miyazaki, Sangjae Seo, Mayank Dixit, Russell DeVane,
Christopher MacDermaid, Giacomo Fiorin, Michael L Klein, Wataru Shinoda, J. Chem. Theory
Comput. 18, 3204 (2022).
DOI:10.1021/acs.jctc.1c01207

SHINOHARA, Yasushi [ C class; 1200 (B), 0 (C) ] (128)— Atomistic simulations for optical absorption of solids
1. Semiclassical description of electron dynamics in extended systems under intense laser ﬁelds
Mizuki Tani, Tomohito Otobe, Yasushi Shinohara, and Kenichi L. Ishikawa, Phys. Rev. B 104,
075157 (2021).
DOI:10.1103/PhysRevB.104.075157

SHIOMI, Junichiro [ C class; 10000 (B), 1100 (C) ] (213)— Analysis for Thermal Functional Materials using Multi-scale Simulation
1. Akhiezer mechanism dominates relaxation of propagons in amorphous material at room temperature
Yuxian Liao, Junichiro Shiomi, J. Appl. Phys. 130, 035101 (2021).
DOI:10.1063/5.0050159
2.

Strain-induced band modulation of thermal phonons in carbon nanotubes
Masato Ohnishi, Junichiro Shiomi, Phys. Rev. B 104, 014306 (2021).

3.

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

4.

Exploring diamondlike lattice thermal conductivity crystals via feature-based transfer learning
Shenghong Ju, Ryo Yoshida, Chang Liu, Stephen Wu, Kenta Hongo, Terumasa Tadano, Junichiro
Shiomi, Phys. Rev. Materials 5 , 053801 (2021).

5.

Nanoconﬁnement between Graphene Walls Suppresses the Near-Wall Diﬀusion of the Ionic Liquid
Cheng Shao, Wee-Liat Ong, Junichiro Shiomi, Alan JH McGaughey, J. Phys. Chem. B 125,4527 (2021).

6.

Phonon transport in multiphase nanostructured silicon fabricated by high-pressure torsion
Cheng Shao, Kensuke Matsuda, Shenghong Ju, Yoshifumi Ikoma, Masamichi Kohno, Junichiro
Shiomi, J. Appl. Phys. 129, 085101 (2021).

SHIRAI, Tatsuhiko [ B class; 900 (B), 0 (C) ] (279)— Circuit-depth dependence of quantum approximate optimization algorithm— The eﬀect of quantum phase transition on the performance of QAOA
1. Exact bounds for dynamical critical exponents of transverse-ﬁeld Ising chains with a correlateddisorderT. Shirai and S. Tanaka, Ann. Phys. (N. Y.) 435, 168483 (2021).
DOI:10.1016/j.aop.2021.168483

383

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoSHIRAISHI, Kenji [ C class; 10800 (B), 0 (C) ] (56, 57)— First Pricnciples Study of N Vacancies in Si3N4 for Flash Memory Application— First principles studies of impurity-dislocation complexes in GaNSHUDO, Ken-ichi [ B class; 300 (B), 30 (C) ] ()— Virtical Magnetic distribution of nano-scale Co ﬁlm
SUGINO, Osamu [ E class; 24500 (B), 3200 (C) ] (45)— First-principles calculation of functionality of hydrogen— First-principles prediction of stability and functionality of complex materials
1. Machine-learning-based exchange correlation functional with physical asymptotic constraints
R Nagai, R Akashi, O Sugino, Phys. Rev. Research 4, 013106 (2022).
DOI:10.1103/PhysRevResearch.4.013106
2.

Optical representation of thermal nuclear ﬂuctuation eﬀect on band-gap renormalization
Kohei Ishii, Jun Haruyama, Osamu Sugino, Phys. Rev. B 104, 245144 (2021).
DOI:10.1103/PhysRevB.104.245144

3.

Functional-renormalization-group approach to classical liquids with short-range repulsion: A
scheme without repulsive reference system
Takeru Yokota, Jun Haruyama, Osamu Sugino, Phys. Rev. E 104, 014124 (2021).
DOI:10.1103/PhysRevE.104.014124

SUWA, Hidemaro [ C class; 5200 (B), 0 (C) ] (187)— Charge-spin-orbital entanglement of iridates
1. Extraordinary magnetic response due to emergent isotropic ﬂuctuations in an anisotropic 2D antiferromagnet
Junyi Yang, Hidemaro Suwa, D. Meyers, Han Zhang, Lukas Horak, Zhan Zhang, Jenia Karapetrova, Jong-Woo Kim, Philip J. Ryan, M. P. M. Dean, Lin Hao, and Jian Liu, submitted toPhys. Rev. Lett.
2.

Nematicity and fractional magnetization plateaus induced by spin-lattice coupling in the classicalkagome-lattice Heisenberg antiferromagnet
Masaki Gen and Hidemaro Suwa, submitted to Phys. Rev. B

SUZUKI, Takafumi [ C class; 3800 (B), 800 (C) ] (237)— Supersolid phases in the hard-core bosonic hubbard model on a triangular lattice— Supersolid state in a square-lattice Bose-Hubbard model with dipole interactions
1. Anisotropy as a diagnostic test for distinct tensor-network wave functions of integer- and halfinteger-spin Kitaev quantum spin liquids
Hyun-Yong Lee, Takafumi Suzuki, Yong Baek Kim, Naoki Kawashima, Phys. Rev B 104, 024417(2021).
DOI:10.1103/physrevb.104.024417
2.

Ground-state phase diagram of anisotropically interacting Heisenberg-Γ models on a honeycomb
lattice
Takafumi Suzuki, Takuto Yamada, and S.-I. Suga, Phys. Rev B 103, 224425 (2021).
DOI:10.1103/physrevb.103.224425

SUZUKI, Takehito [ B class; 100 (B), 10 (C) ] (322)384

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo— Change in period of ordinary earthquakes due to the interaction with slow earthquakes
SUZUKI, Yuji [ C class; 8400 (B), 0 (C) ] (65)
— Development of Polymer Electret Materials for Energy Harvesting Using Machine Learning
1. Discovery of Polymer Electret Material via de Novo Molecule Generation and Functional Group
Enrichment Analysis
Zhang, Y., Zhang, J., Suzuki, K., Sumita, M., Terayama, K., Li, J., Mao, Z., Tsuda, K., andSuzuki, Y., Appl. Phys. Lett. 118, 223904 (2021).
DOI:10.1063/5.0051902

TAKAYAMA, Akari [ B class; 500 (B), 0 (C) ] (299)— Structure analysis of 2D materials by using 2DMATTAMURA, Ryo [ B class; 200 (B), 80 (C) ] (32)
— Evaluation method of error in eﬀective model estimation
1. Structural analysis based on unsupervised learning: Search for a characteristic low-dimensional
space by local structures in atomistic simulations
R. Tamura, M. Matsuda, J. Lin, Y. Futamura, T. Sakurai, and T. Miyazaki, Phys. Rev. B 105,
075107 (2022).
DOI:10.1103/PhysRevB.105.075107
2.

Bayesian optimization package: PHYSBO
Y. Motoyama, R. Tamura, K. Yoshimi, K. Terayama, T. Ueno, and K. Tsuda, submitted.

TANAKA, Shu [ B class; 400 (B), 70 (C) ] (307)— Development of Algorithms for Ising Machines Based on Statistical Mechanics
1. Exact bounds for dynamical critical exponents of transverse-ﬁeld Ising chains with a correlateddisorderT. Shirai and S. Tanaka, Ann. Phys. (N. Y.) 435, 168483 (2021).
DOI:10.1016/j.aop.2021.168483
2.

Continuous black-box optimization with an Ising machine and random subspace coding
S. Izawa, K. Kitai, S. Tanaka, R. Tamura, and K. Tsuda, Physical Review Research, 4 (2022)
023062.
DOI:10.1103/PhysRevResearch.4.023062

3.

Structural analysis based on unsupervised learning: Search for a characteristic low-dimensional
space by local structures in atomistic simulations
R. Tamura, M. Matsuda, J. Lin, Y. Futamura, T. Sakurai, and T. Miyazaki, Phys. Rev. B 105,
075107 (2022).
DOI:10.1103/PhysRevB.105.075107

4.

Bayesian optimization package: PHYSBO
Y. Motoyama, R. Tamura, K. Yoshimi, K. Terayama, T. Ueno, and K. Tsuda, submitted.

TANAMOTO, Tetsufumi [ B class; 200 (B), 60 (C) ] (321)— Analysis of transport properties of spin-qubit based on FinFET
TATETSU, Yasutomi [ C class; 2600 (B), 350 (C) ] (103)— Theoretical analyses for surfaces and grain boundaries with magnetic elements from ﬁrst-principles
calculations
1. Inter-element miscibility driven stabilization of ordered pseudo-binary alloy

385

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

K. Matsumoto, R. Sato, Y. Tatetsu, R. Takahata, S. Yamazoe, M. Yamauchi, Y. Inagaki, Y.
Horibe, M. Kudo, T. Toriyama, M. Auchi, M. Haruta, H. Kurata, and T. Teranishi, Nat. Commun., 13, 1047 (2022).
DOI:10.1038/s41467-022-28710-0

TERAO, Takamichi [ B class; 700 (B), 90 (C) ] (283)— Structural formation of patchy particles
1. Eigenvalue analysis of the three-dimensional tight-binding model with non-Hermitian disorder
T. Terao, Phys. Rev. B 103, 224201 (2021).

TERASAWA, Asako [ B class; 400 (B), 80 (C) ] ()— First-principles analysis of structure and exchange coupling constants of subphases and interface in
Nd-based permanent magnets
TEZUKA, Masaki [ C class; 4400 (B), 0 (C) ] (242)— Scrambling and eﬀect of dissipation in quantum many-body systems
TODO, Synge [ C class; 6000 (B), 900 (C) ] (222)— Topological order and quantum operation in quantum many-body systems
1. Bond-weighted tensor renormalization group
D. Adachi, T. Okubo, and S. Todo, Phys. Rev. B 105, L060402 (2022).
DOI:10.1103/PhysRevB.105.L060402

TOHYAMA, Takami [ C class; 3000 (B), 700 (C) ] (193)— Analysis of string excitations in the optical conductivity of doped Mott insulators
1. Resonating dimer-monomer liquid state in a magnetization plateau of a spin-12 kagome-strip
Heisenberg chain
K. Morita, S. Sota, and T. Tohyama, Commun. Phys. 2, 161 (2021).
DOI:10.1038/s42005-021-00665-6
2.

Coexistence of strong and weak Majorana zero modes in an anisotropic XY spin chain with secondneighbor interactions
K. Wada, T. Sugimoto, and T. Tohyama, Phys. Rev. B 104, 035119 (2021).
DOI:10.1103/PhysRevB.104.075119

3.

Density-matrix renormalization group study of optical conductivity of the Mott insulator for twodimensional clusters
K. Shinjo, Y. Tamaki, S. Sota, and T. Tohyama, Phys. Rev. B 104, 205123 (2021).
DOI:10.1103/PhysRevB.104.205123

4.

Magnetic phase diagrams of the spin-12 Heisenberg model on a kagome-strip chain: Emergenceof a Haldane phase
K. Morita, S. Sota, and T. Tohyama, Phys. Rev. B 104, 224417 (2021).
DOI:10.1103/PhysRevB.104.224417

5.

Discord eﬀects of inter-cluster interactions on a cluster-based Haldane state in a triangular spin
tube
T. Sugimoto and T. Tohyama, J. Phys.: Conf. Ser. 2164, 012029 (2022).
DOI:10.1088/1742-6596/2164/1/012029

6.

Antiphase oscillations in the time-resolved spin structure factor of a photoexcited Mott insulator
on a square lattice386

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

T. Tohyama, K. Shinjo, and K. Tsutsui, J. Phys.: Conf. Ser. 2164, 012049 (2022).
DOI:10.1088/1742-6596/2164/1/012049
7.

Numerical simulations of spectroscopic properties in two-dimensional Mott insulator
T. Tohyama, K. Shinjo, S. Sota, and K. Tsutsui, J. Phys.: Conf. Ser. 2207, 012028 (2022).
DOI:10.1088/1742-6596/2207/1/012028

TOKUMOTO, Yuki [ B class; 400 (B), 70 (C) ] (150)— Defect formation energy and band structure of Pb-based topological insulators
TONEGAWA, Takashi [ B class; 600 (B), 0 (C) ] (296)— Numerical Study of the One-Dimensional Quantum Spin Systems with Spatial Structures
TOYODA, Masayuki [ B class; 500 (B), 0 (C) ] (148)— Thickness-dependent electronic structure of exfoliated boron monosulﬁde
TSUMURAYA, Takao [ C class; 1000 (B), 550 (C) ] (124)— Origins of phase stabilities and physical properties in Mg based alloys: A ﬁrst-principles study
1. Origin of phase stability in Fe with long-period stacking order as an intermediate phase in cyclic
γ-ϵ martensitic transformation
Takao Tsumuraya and Ikumu Watanabe and Takahiro Sawaguchi Phys. Rev. Research 3, 033215(2021).
DOI:10.1103/PhysRevResearch.3.033215

TSUNEYUKI, Shinji [ C class; 6000 (B), 900 (C) ] (70)
— Elucidation of mechanism and theoretical prediction of super-functional materials using high-density
hydrogen
1. Superionic Conductivity Combined CB9H10 − Rotation and Li-ion Concerted Motion in LiCB9H10:An Ab Initio and Neural-Net Potential Molecular Dynamics Study
Ryuhei Sato, Shigeyuki Takagi, Tamio Ikeshoji, Toyota Sato, Takashi Honda, Toshiya Otomo,
Shin-ichi Orimo, Shinji Tsuneyuki, submitted to J. Phys. Chem. Lett.

TSURUTA, Kenji [ C class; 600 (B), 550 (C) ] (130)— Ab-initio and artiﬁcial neural-network molecular-dynamics calculations for molecule-modiﬁed nanointerfaces
UCHIDA, Takashi [ B class; 300 (B), 90 (C) ] (316)— Multiple spin density waves in inversion-symmetric two-dimensional Hubbard models— Spontaneous formation of multiple-Q orders in inversion-symmetric Hubbard models
UMEMOTO, Koichiro [ C class; 2200 (B), 650 (C) ] ()— Order-disorder transitions in post-post-perovskite phases in Mg-Si-O system
WAKABAYASHI, Daisuke [ B class; 400 (B), 0 (C) ] (312)— Large-scale molecular-dynamics simulation of silica melt and glass under high pressure with ANN
potentials by active learning
WATANABE, Haruki [ B class; 500 (B), 100 (C) ] ()— Comprehensive material search based on symmetry indicators
WATANABE, Hiroshi [ B,C class; 5300 (B), 430 (C) ] (229)— Analysis of the phase boundary under the steady-state heat conduction

387

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo— Development of an Eﬃcient Phase Diagram Exploration Method Using Gaussian Process Regression
WATANABE, Hiroshi [ B class; 400 (B), 70 (C) ] (200)— Study of cuprate high-temperature superconductors using 4-band d-p model
1. Uniﬁed description of cuprate superconductors using a four-band d-p model
H. Watanabe, T. Shirakawa, K. Seki, H. Sakakibara, T. Kotani, H. Ikeda, S. Yunoki, Phys. Rev.
Research 3, 033157 (2021).
DOI:10.1103/PhysRevResearch.3.033157

WATANABE, Satoshi [ C class; 10800 (B), 1150 (C) ] (47)
— Analyses related to atomic structures and atom dynamics at complex structures such as surfaces,interfaces and defects
1. ニューラルネットワークポテンシャルによる金–リチウム合金化過程の解析
清水康司, E. F. Arguelles, 李文文, 安藤康伸, 南谷英美, 渡邉聡表面と真空 64, 369 (2021).
DOI:10.1380/vss.64.3692.

窒化物半導体におけるフォノン関連物性の解析のための 機械学習ポテンシャルの開発
渡邉聡, 清水康司, 南谷英美日本結晶成長学会誌 48, 48-4-05 (2021).

3.

Ionic Rectiﬁcation across Ionic and Mixed Conductor Interfaces
K. Nishio, S. Ichinokura, A. Nakanishi, K. Shimizu, Y. Kobayashi, N. Nakamura, D. Imazeki, R.
Shimizu, T. Hirahara, S. Watanabe, and T. Hitosugi, Nano Lett. 21, 10086 (2021).
DOI:10.1021/acs.nanolett.1c03872

4.

Neural network potential study of point defect properties in multiple charge states: GaN withnitrogen vacancy
K. Shimizu, Y. Dou, E. F. Arguelles, T. Moriya, E. Minamitani, and S. Watanabe, arXiv.2203.16789
DOI:10.48550/arXiv.2203.16789

YAMADA, Atsuo [ C class; 6200 (B), 900 (C) ] (69)
— First principles analysis on novel energy storage device materials
1. Soft X-ray Emission Studies on Hydrate-Melt Electrolytes
T. Shimada, N. Takaneka, E. Watanabe, Y. Yamada, Y. T. Cui, Y. Harada, M. Okubo, A.
Yamada, J. Phys. Chem. B 125, 11534 (2021).
DOI:10.1021/acs.jpcb.1c07246
2.

Relationship between Electric Double-Layer Structure of MXene Electrode and Its Surface Functional Groups
T. Shimada. N. Takenaka, Y. Ando, M. Otani, M. Okubo, A. Yamada, Chem. Mater. 34, 2069
(2022).
DOI:10.1021/acs.chemmater.1c03328

YAMADA, Atsushi [ C class; 600 (B), 400 (C) ] (195)— Studies of the superconductivity and magnetic states in the strongly correlated electron systems basedon Hubbard models.
YAMADA, Masahiko [ C class; 6000 (B), 650 (C) ] (223, 224)
— Glass transition in the disordered Kitaev model— Heat capacity and magnetic susceptibility of the SU(N) Heisenberg models
YAMAGUCHI, Naoya [ B class; 900 (B), 110 (C) ] (131)— First-principles Calculations of Magnetic Insulators Under Uniform Electric Fields

388

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo— First-principles Calculations of Spin-to-charge Conversion Materials Utilizing Organic Molecules
1. First-principles LCPAO Approach to Insulators Under Finite Electric Fields
N. Yamaguchi and F. Ishii, submitted to Comp. Phys. Commun.
2.

First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase
H. Sawahata, N. Yamaguchi, S. Minami and F. Ishii, submitted to Phys. Rev. B

YAMAJI, Youhei [ E class; 14500 (B), 2150 (C) ] (177)— Numerical studies of Mott transitions in quantum spin liquid candidates
1. Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction:
Application to Ca5 Ir3 O12Maxime Charlebois, Jean-Baptiste More, Kazuma Nakamura, Yusuke Nomura, Terumasa Tadano,
Yoshihide Yoshimoto, Youhei Yamaji, Takumi Hasegawa, Kazuyuki Matsuhira, Masatoshi Imada,
Phys. Rev. B 104, 075153 (2021).
DOI:10.1103/PhysRevB.104.075153

YAMASHITA, Tomoki [ C class; 5200 (B), 800 (C) ] (76)— Development of crystal structure prediction methods using machine learning
1. CrySPY: a crystal structure prediction tool accelerated by machine learning
T. Yamashita, S. Kanehira, N. Sato, H. Kino, H. Sawahata, T. Sato, F. Utsuno, K. Tsuda, T.
Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth. 1, 87 (2021).
DOI:10.1080/27660400.2021.1943171
2.

Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction
T. Yamashita, H. Kino, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth.
2, 67 (2022).
DOI:10.1080/27660400.2022.2055987

3.

Improvement of look ahead based on quadratic approximation for crystal structure prediction
T. Yamashita and H. Sekine, Sci. Technol. Adv. Mater. Meth. 2, 84 (2022).
DOI:10.1080/27660400.2022.2059335

YAMATO, Takahisa [ B class; 400 (B), 80 (C) ] (303)— Non-uniform thermal transport properties in proteins
1. Computational study on the thermal conductivity of a protein
T. Yamato, T. Wang, W. Sugiura, O. Laprvote, T. Katagiri, J. Phys. Chem. B 126, 16, 3029
(2022).
DOI:10.1021/acs.jpcb.2c00958

YAMAUCHI, Kunihiko [ C class; 5000 (B), 800 (C) ] (80)— First-principles design of topological interfaces toward next-generation spintronics application
1. Electric-ﬁeld tuning of the magnetic properties of bilayer VI3: A ﬁrst-principles study
Thi Phuong Thao Nguyen, Kunihiko Yamauchi, Tamio Oguchi, Danila Amoroso, and Silvia Picozzi, Phys. Rev. B 104, 014414 (2021).
DOI:10.1103/PhysRevB.104.014414
2.

First-principles Study on Piezoelectricity and Spontaneous Polarization in Bi(Fe,Co)O3
Hiroshi Katsumoto, Kunihiko Yamauchi, and Tamio Oguchi, J. Phys. Soc. Jpn. 90, 124712(2021).
DOI:10.7566/JPSJ.90.124712

389

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

First-Principles Study on Cathode Properties of Li2MTiO4 and Na2MTiO4 (M = V, Cr, Mn, Fe,
Co, Ni)Kunihiko Yamauchi, Hiroyoshi Momida, and Tamio Oguchi, J. Phys. Soc. Jpn. 91, 034704(2022).
DOI:10.7566/JPSJ.91.034704

4.

Spin-Polarized Band Structure at MoTe2=Bi2Se3 Interface Designed from First Principles
Kunihiko Yamauchi, Ryoma Shimazu1, and Tamio Oguchi, J. Phys. Soc. Jpn. 91, 044705(2022).
DOI:10.7566/JPSJ.91.044705

YANAGISAWA, Susumu [ C class; 5800 (B), 650 (C) ] ()— First-principles band structure calculation of organic crystals at ﬁnite-temperature— First-principles investigation on the electronic properties of polymer organic semiconductors
YANAGISAWA, Takashi [ B class; 300 (B), 30 (C) ] (202)— New quantum phenomena in strongly correlated many-body electron systems
1. Ground-state phase diagram of the three-band d-p model
T. Yanagisawa, M. Miyazaki, K. Yamaji, EPL 134, 27004 (2021).
2.

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

YASUDA, Chitoshi [ C class; 2400 (B), 0 (C) ] (262)— Numerical study of spin systems on the honeycomb lattice
YASUDA, Yusuke [ B class; 300 (B), 30 (C) ] (317)— Molecular Dynamics Simulations of Reversiblly Cross-linked Rubbers
YOKO, Akira [ B,C class; 3000 (B), 580 (C) ] (95)
— Hydrogen formation by reaction of water on reduced CeO2 (100) surface— Interaction between metallic atom and instable CeO2 (100) facet
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; 5200 (B), 0 (C) ] (185)— Exotic phenomena induced by strong correlations and non-Hermitian topology
1. Surface exceptional points in a topological Kondo insulator
R. Peters, K. Kimura, Y. Michishita, T. Yoshida, and N. Kawakami, Phys. Rev. B 104, 235153(2021).
DOI:10.1103/PhysRevB.104.235153
2.

Chiral edge modes in evolutionary game theory: A kagome network of rock-paper-scissors cycles
T. Yoshida, T. Mizoguchi, and Y. Hatsugai, Phys. Rev. E 104, 025003 (2021).
DOI:10.1103/PhysRevE.104.025003

3.

Topological d-wave superconductivity in two dimensions
Y. Yanase, A. Daido, K. Takasan, and T. Yoshida, Physica E: Low-dimensional Systems and390

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Nanostructures, 140, 115143 (2022).
DOI:10.1016/j.physe.2022.115143

YOSHIMOTO, Yuta [ C class; 2600 (B), 0 (C) ] (259)— Next-generation integrated engineering for developing polymer materials

391

Activity Report 2021 / 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), 40 (C) ] ()— Band calculation of topological insulator systems
FUJINO, Tomoko [ A class; 100 (B), 40 (C) ] (194, 351)
— Electronic states of electron-rich oligomer-based conductors
GONOME, Hiroki [ A class; 100 (B), 40 (C) ] ()— Study of the principle of photothermal conversion by ab initio calculations
ISHITANI, Yoshihiro [ A class; 100 (B), 40 (C) ] ()— Phonon-property analysis for phonon control in electronic/photonic devices by wide-bandgap semiconductors
IWASE, Fumitatsu [ A class; 100 (B), 40 (C) ] ()— The ground state of cairo-fractal lattice
KITAGAWA, Kentaro [ A class; 100 (B), 40 (C) ] ()— Screening test for crystal nucleation of ﬂux method
KOTA, Yohei [ A class; 100 (B), 40 (C) ] ()— First-principles calculation of physical properties in various magnetic materials
MASAKI, Yusuke [ A class; 100 (B), 50 (C) ] (367)— Microscopic calculations of fractional vortices in topological superﬂuids
MITARAI, Yoko [ A class; 100 (B), 40 (C) ] ()— Phase stability of high-entropy alloys
NISHIGUCHI, Kazutaka [ A class; 100 (B), 50 (C) ] (314, 373)
— First-principles study of thermoelectric and magnetic properties in doped Fe2 VAl
OKUBO, Masashi [ A class; 100 (B), 50 (C) ] (157, 377)
— Development of all-solid-state capacitors using sulﬁde-based solid electrolytes
OYA, Yutaka [ A class; 100 (B), 40 (C) ] ()— Molecular dynamics simulation of matrix resin for composite materials
SATO, Shunsuke [ A class; 100 (B), 40 (C) ] ()— Theoretical investigation on THz-ﬁeld induced electron dynamics in graphene
SUZUKI, Yoshikazu [ A class; 100 (B), 40 (C) ] ()— Electronic state calculation of inorganic solid materials using Quantum Espresso
1. Reassessment of vibration spectra in alkali phosphate crystals
J. Endo, Y. Suzuki, J. Ceram. Soc. Jpn. 130, 324 (2022).
DOI:10.2109/jcersj2.21180
2.

Reassessment of vibration spectra in alkaline earth metaphosphate crystals
J. Endo, Y. Suzuki, J. Ceram. Soc. Jpn. 130, in press (2022).

392

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.2109/jcersj2.22034

TSUKAHARA, Noriyuki [ A class; 100 (B), 40 (C) ] ()— Adsorption states of an organic halogen molecule on semiconductor and metal surfaces
UCHIDA, Ken [ A class; 100 (B), 40 (C) ] ()— Calculation of thermal conductivity of Hexagonal Tungsten Bronze
WAKABAYASHI, Daisuke [ A class; 100 (B), 50 (C) ] (312, 387)
— Large-scale molecular-dynamics simulation of silica melt under high pressure with ANN potentials

393

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 SCCMS Projects
FUJITA, Takatoshi [ 4000 (B), 0 (C) ] (329)— Large-Scale GW/BSE electronic structure calculations for metal-organic hybrid materials— Developments of non-linear optical response theory based on electronic structure calculations and theirapplications to nano and biological systems
1. Fragment-Based Excited-State Calculations Using the GW Approximation and the Bethe–Salpeter
Equation
T. Fujita and Y. Noguchi J. Phys. Chem. A 125, 10580 (2021).

FUKUSHIMA, Tetsuya [ 4000 (B), 700 (C) ] (334)— Development of high-throughput calculation tools and evaluation of magnetic properties in hard magnetic materials— High-throughput calculation of magnetic anisotropy energy in permanent magnet materials
1. A novel method for generating p-type wide- and ultrawide-bandgap III-nitride by doping withmagnetic elements
A. Masago, H. Shinya, T. Fukushima, K. Sato, and H. Katayama-Yoshida, Appl. Phys. Exp.
14, 091007 (2021).
DOI:10.35848/1882-0786/ac197f
Data Repository
Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent approximation method — Applied to equiatomic quaternary high entropy alloys
https://zenodo.org/record/5606502#.Ym8-3y 3Jqs
DOI:10.5281/zenodo.5606502

GOHDA, Yoshihiro [ 2000 (B), 200 (C) ] (79)
— First-principles study of magnetic interfaces
1. Role of ferroelectricity, delocalization, and occupancy of d states in the electrical control ofinterface-induced magnetization
R. Costa-Amaral and Y. Gohda, Phys. Rev. Appl. 15, 064014 (2021).
DOI:10.1103/PhysRevApplied.15.064014
2.

Giant converse magnetoelectric eﬀect in a multiferroic heterostructure with polycrystalline Co 2 FeSi
S. Fujii, T. Usami, Y. Shiratsuchi, A.M. Kerrigan, A.M. Yatmeidhy, S. Yamada, T. Kanashima,
R. Nakatani, V.K. Lazarov, T. Oguchi, Y. Gohda, and K. Hamaya, NPG Asia Mater., in press.

3.

Intrinsic superconductivity of two-monolayer-thick indium ﬁlm
T. Ogino, I. Seo, H. Tajiri, M. Nakatake, S. Takakura, Y. Sato, Y. Hasegawa, Y. Gohda, K.
Nakatsuji, and H. Hirayama, submitted to Phys. Rev. Lett.

4.

Origin of anisotropic magnetoresistance tunable with electric ﬁeld in Co2FeSi/BaTiO3 multiferroic
inetrfaces
S. Tsuna, R. Costa-Amaral, and Y. Gohda, submitted to Phys. Rev. Mater.

IMADA, Masatoshi [ 10000 (B), 1400 (C) ] (174)— Integrated analyses on spectroscopic experiments and ab initio electronic structure calculations formechanisms of unconventional superconductors— Analysis on Superconducting Mechanism of Cuprate Superconductors
1. Unconventional dual 1D-2D quantum spin liquid revealed by ab initio studies on organic solids

394Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

familyKota Ido, Kazuyoshi Yoshimi, Takahiro Misawa, and Masatoshi Imada, npj Quantum Mater. 7,
48 (2022).
DOI:0.1038/s41535-022-00452-8
2.

Hidden self-energies as origin of cuprate superconductivity revealed by machine learning
Youhei Yamaji, Teppei Yoshida, Atsushi Fujimori, and Masatoshi Imada Phys. Rev. Research 3,043099 (2021).
DOI:10.1103/PhysRevResearch.3.043099

3.

Order-N orbital-free density-functional calculations with machine learning of functional derivatives
for semiconductors and metals
Fumihiro Imoto, Masatoshi Imada, and Atsushi Oshiyama, Phys. Rev. Research 3, 033198(2021).
DOI:10.1103/PhysRevResearch.3.033198

4.

Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction:
Application to Ca5 Ir3 O12Maxime Charlebois, Jean-Baptiste Morée, Kazuma Nakamura, Yusuke Nomura, Terumasa Tadano,
Yoshihide Yoshimoto, Youhei Yamaji, Takumi Hasegawa, Kazuyuki Matsuhira, and Masatoshi
Imada, Phys. Rev. B 104, 075153 (2021).
DOI:10.1103/PhysRevB.104.075153

5.

Dirac-type nodal spin liquid revealed by reﬁned quantum many-body solver using neural-network
wave function, correlation ratio, and level spectroscopy
Yusuke Nomura and Masatoshi Imada, Phys. Rev. X 11, 031034 (2021).
DOI:10.1103/PhysRevX.11.031034

6.

Charge Order and Superconductivity as Competing Brothers in Cuprate High-Tc Superconductors
Masatoshi Imada J. Phys. Soc. Jpn. 90, 111009 (2021).
DOI:10.7566/JPSJ.90.111009

7.

Resonant Inelastic X-Ray Scattering Spectra of Cuprate Superconductors Predicted by Model ofFractionalized Fermions
Masatoshi Imada J. Phys. Soc. Jpn. 90, 074702 (2021).
DOI:10.7566/JPSJ.90.074702

8.

High-temperature superconductivity
Xingjiang Zhou, Wei Sheng Lee, Masatoshi Imada, Nandini Trivedi, Philip Phillips, Hae Young
Kee, Päivi Törmä, Mikhail Eremets Nat. Rev. Phys. 3, 125137 (2021).
DOI:10.1038/s42254-021-00324-3

9.

Local moments versus itinerant antiferromagnetism: Magnetic phase diagram and spectral properties of the anisotropic square lattice Hubbard model
Marcin Raczkowski, Fakher F. Assaad, Masatoshi Imada Phys. Rev. B 103, 462 (2021).
DOI:10.1103/PhysRevB.103.125137

MIYAKE, Takashi [ 600 (B), 0 (C) ] (338)— Development of high-performance permanent magnets by large-scale simulation and data-driven approach
1. Evolutionary search for cobalt-rich compounds in yttrium-cobalt-boron system
Takahiro Ishikawa, Taro Fukazawa, Guangzong Xing, Terumasa Tadano and Takashi Miyake,Phys. Rev. Mater. 5, 054408 (2021).
DOI:10.1103/PhysRevMaterials.5.054408

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

Ordered and disordered phases in CaCu5 -type derived structures: Dumbbell cluster modeling withﬁrst-principles calculations
Fumiaki Kuroda, Taro Fukazawa and Takashi Miyake, Phys. Rev. Mater. 5, 124405 (2021).
DOI:10.1103/PhysRevMaterials.5.124405

3.

First-principles investigation of Nd(Fe,M)12 (M=K-Br) and Nd(Fe,Cr,Co,Ge,As)12 : possible enhancers of Curie temperature for NdFe12
Taro Fukazawa, Yosuke Harashima, Hisazumi Akai and Takashi Miyake, Acta Materialia, 226,
117597 (2022).
DOI:10.1016/j.actamat.2021.117597

4.

Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction
Tomoki Yamashita, Hiori Kino, Koji Tsuda, Takashi Miyake and Tamio Oguchi, Science andTechnology of Advanced Materials: Methods (STAM-M) 2, 67 (2022).
DOI:10.1080/27660400.2022.2055987

NAKAYAMA, Masanobu [ 1500 (B), 0 (C) ] (336)— Novel chloride solid electrolytes for all solid-state sodium metal battery (2)1. First-principles study of the morphology and surface structure of LaCoO3 and La0.5Sr0.5Fe0.5Co0.5O3
perovskites as air electrodes for solid oxide fuel cells
Masanobu Nakayama, Katsuya Nishii, Kentaro Watanabe, Naoto Tanibata, Hayami Takeda,
Takanori Itoh, and Toru Asaka, Science and Technology of Advanced Materials: Methods 1,
24 (2021).
DOI:10.1080/27660400.2021.1909871
2.

Exploring the diﬀusion mechanism of Li ions in diﬀerent modulated arrangements of La(1-X)/3LixNbO3
with ﬁtted force ﬁelds obtained via a metaheuristic algorithm
Zijian Yang, Robyn E. Word, Naoto Tanibnata, Hayami Takeda, Masanobu Nakayama, and Ryo
Kobayashi, Solid State Ionics 366–367, 115662 (2021).
DOI:10.1016/j.ssi.2021.115662

3.

Molecular Dynamics Simulation of Li-Ion Conduction at Grain Boundaries in NASICON-Type
LiZr2(PO4)3 Solid Electrolytes
Koki Nakano, Naoto Tanibnata, Hayami Takeda, Ryo Kobayashi, Masanobu Nakayama, andNaoki Watanabe, J. Phys. Chem. C 125, 23604 (2021).
DOI:10.1021/acs.jpcc.1c07314

4.

Density Functional Theory and Machine Learning-Based Analyses for Improved Surface Stabilityof a BaTiO3-Coated LiCoO2 Positive Electrode Material
Kunihiro Ishida, Naoto Tanibnata, Hayami Takeda, Masanobu Nakayama, Takashi Teranishi andNaoki Watanabe, Phys. Status Solidi B 2021, 2100526 (2021).
DOI:10.1002/pssb.202100526

5.

Chemical Composition Data-Driven Machine-Learning Prediction for Phase Stability and Materials Properties of Inorganic Crystalline Solids
Taruto Atsumi, Kosei Sato, Yudai Yamaguchi, Masato Hamaie, Risa Yasuda, Naoto Tanibnata,
Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama and Ichiro Takeuchi, Phys. Status
Solidi B 2022, 2100525 (2022).
DOI:10.1002/pssb.202100525

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OGUCHI, Tamio [ 2000 (B), 500 (C) ] (330)— Electron Theory on Secondary-Battery Materials
1. Tavorite-type orthorhombic Ax VPO4 F (A = Li, Na) for novel high-voltage cathodes in rechargeable batteries
Huu Duc Luong, Van An Dinh, Hiroyoshi Momida, Tamio Oguchi, J. Alloys Compd. 875, 159963(2021).
2.

CrySPY: a crystal structure prediction tool accelerated by machine learning
Tomoki Yamashita, Shinichi Kanehira, Nobuya Sato, Hiori Kino, Kei Terayama, Hikaru Sawahata,
Takumi Sato, Futoshi Utsuno, Koji Tsuda, Takashi Miyake, Tamio Oguchi, Sci. Technol. Adv.
Mater.: Methods 1, 87 (2021).

3.

Atomic-layer stacking dependence of the magnetocrystalline anisotropy in Fe-Co multilayer thinﬁlms at MgO(001) interface
K. Nakamura, K. Nozaki, K. Hayashi, A.-M. Pradipto, M. Weinert, T. Oguchi, J. Magn. Magn.
Mater. 537, 168175 (2021).

4.

Electric-ﬁeld tuning of magnetic properties of bilayer VI3 : A ﬁrst-principles study
Thi Phuong Thao Nguyen, Kunihiko Yamauchi, Tamio Oguchi, Danila Amoroso, Silvia Picozzi,
Phys. Rev. B 104, 014414 (2021).

5.

First-Principles Study on Cathode Properties of Li2 M TiO4 and Na2 M TiO4 (M = V, Cr, Mn, Fe,
Co, Ni)Kunihiko Yamauchi, Hiroyoshi Momida, Tamio Oguchi:, J. Phys. Soc. Jpn. 91, 034704 (2022).

6.

Understanding doping eﬀects on P2 Nax Mn1−y My O2 (M =Li, Mg, Al, Ti, V, Cr, Fe, Co, Ni)
cathode materials for Na-ion batteries
Huu Duc Luong, Hiroyoshi Momida, Van An Dinh, Tamio Oguchi, Phys. Rev. Mater. 6, 015802(2022).

7.

Performance and reaction mechanisms of tin compounds as high-capacity negative electrodes oflithium and sodium ion batteries
Hiroki Kotaka, Hiroyoshi Momida, Tamio Oguchi, Mater. Adv. 3, 2793 (2022).

8.

Spin-Polarized Band Structure in MoTe2 /Bi2 Se3 Heterostructure Designed from First Principles
Kunihiko Yamauchi, Ryoma Shimazu, Tamio Oguchi, J. Phys. Soc. Jpn. 91, 044705 (2022).

9.

Insight into anisotropic magnetocaloric eﬀect of CrI3
Hung Ba Tran, Hiroyoshi Momida, Yu-ichiro Matsushita, Koun Shirai, Tamio Oguchi,
Mater. 231, 117851 (2022).

Acta

10. Eﬀect of magnetocrystalline anisotropy on magnetocaloric properties of an AlFe2 B2 compound
Hung Ba Tran, Hiroyoshi Momida, Yu-ichiro Matsushita, Kazunori Sato, Yukihiro Makino, Koun
Shirai, Tamio Oguchi, Phys. Rev. B 105, 134402 (2022).

OSHIYAMA, Atsushi [ 10000 (B), 1400 (C) ] (42)
— Quantum-theory-based multiscale simulation for next-generation power devices
1. 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, 149542 (2021).
2.

Microscopic mechanism of adatom diﬀusion on stepped SiC surfaces revealed by ﬁrst-principles
calculations
K. Seino and A. Oshiyama, Appl. Surf. Sci. 561, 149927 (2021).

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3.

Defect-free interface between amorphous (Al2 O3 )1−x (SiO2 )x revealed by ﬁrst-principle molecular
dynamics simulations
K. Chokawa, K. Shiraishi and A. Oshiyama, Appl. Phys. Lett. 119, 011602 (2021).

4.

Order-N orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals
F. Imoto, M. Imada adn A. Oshiyama, Phys. Rev. Research 3, 033198 (2021).

SAITO, Susumu [ 2000 (B), 200 (C) ] ()— Electronic properties and materials design of stacked B-C-N atomic layers for next-generation devices
SHIBA, Hayato [ 4000 (B), 700 (C) ] (325)— Interfacial tension of dilute electrolyte liquid: large-scale molecular simulation study— Ion dissociation and association in dilute electrolyte liquid: long-time molecular dynamics study
1. Enhancing eﬃcient computation of long-wavelength relaxation dynamics in a 2D liquid involving
millions of particles
H. Shiba J. Phys: Conf. Ser. 2207, 012026 (2022).
DOI:10.1088/1742-6596/2207/1/012026
2.

グラフニューラルネットワークによる長時間分子動力学予測と性能評価
芝隼人, 下川辺隆史研究報告ハイパフォーマンスコンピューティング 2022-HPC-183, No.22 (2022).

Data Repository
PyTorch Geometric (PyG) implementation of BOnd TArgetting Network (BOTAN, 牡丹)
https://github.com/h3-Open-BDEC/pyg botan

SUGINO, Osamu [ 2000 (B), 200 (C) ] (45)— Design of oxide electrocatalyst for next-generation fuel cells
1. Machine-learning-based exchange correlation functional with physical asymptotic constraints
R Nagai, R Akashi, O Sugino, Phys. Rev. Research 4, 013106 (2022).
DOI:10.1103/PhysRevResearch.4.013106
2.

Optical representation of thermal nuclear ﬂuctuation eﬀect on band-gap renormalization
Kohei Ishii, Jun Haruyama, Osamu Sugino, Phys. Rev. B 104, 245144 (2021).
DOI:10.1103/PhysRevB.104.245144

3.

Functional-renormalization-group approach to classical liquids with short-range repulsion: A
scheme without repulsive reference system
Takeru Yokota, Jun Haruyama, Osamu Sugino, Phys. Rev. E 104, 014124 (2021).
DOI:10.1103/PhysRevE.104.014124

TAKETSUGU, Tetsuya [ 4000 (B), 700 (C) ] (332)— Ab initio study toward abundant element nanocatalysts with less precious metals
1. Catalytic Oxidative Dehydrogenation of Light Alkanes over Oxygen Functionalized Hexagonal
Boron Nitride
S. Kumar, A. Lyalin, Z. Huang, and T. Taketsugu ChemistrySelect, 7, e202103795 (2022).
DOI:10.1002/slct.202103795

WASHIZU, Hitoshi [ 2000 (B), 500 (C) ] (339)— Search for the optimum state of the ionic liquid at the solid electrolyte interface

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

YAMADA, Atsuo [ 2000 (B), 200 (C) ] (69)— Theoretical Analysis of Anion Insertion Mechanism into Conductive Carbon
1. Soft X-ray Emission Studies on Hydrate-Melt Electrolytes
T. Shimada, N. Takaneka, E. Watanabe, Y. Yamada, Y. T. Cui, Y. Harada, M. Okubo, A.
Yamada, J. Phys. Chem. B 125, 11534 (2021).
DOI:10.1021/acs.jpcb.1c07246
2.

Relationship between Electric Double-Layer Structure of MXene Electrode and Its Surface Functional Groups
T. Shimada. N. Takenaka, Y. Ando, M. Otani, M. Okubo, A. Yamada, Chem. Mater. 34, 2069
(2022).
DOI:10.1021/acs.chemmater.1c03328

YOSHIMI, Kazuyoshi [ 4000 (B), 700 (C) ] (327)— A systematic ab initio study of quasi-two-dimensional molecular conductors κ-type BEDT-TTF salts— Finite temperature dependence of ab-initio Hamiltonians and its analysis for Pd(dmit) 2 Salts
1. Ab initio derivation and exact-diagonalization analysis of low-energy eﬀective Hamiltonians for
β ′ -X[Pd(dmit)2 ]2Kazuyoshi Yoshimi, Takao Tsumuraya, Takahiro Misawa, Phys. Rev. Research 3, 043224 (2021).
DOI:10.1103/PhysRevResearch.3.043224
Data Repository
physrevresearch vol3 page043224 year2021
https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/physrevresearch vol3 page043224 year2021

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Doctor Theses
1.

BAE, Soungmin
Ab initio study of electronic structure and carrier localization in two-dimensional materials
Yokohama National University, 2022-03

2.

CHINZEI, Koki
Theoretical Study on Discrete Time Crystals in Dissipative Quantum Systems
The University of Tokyo, 2022-03

3.

IINO, Shumpei
Tensor network renormalization study on surface critical behavior from boundary-CFT viewpoint
The University of Tokyo, 2022-03

4.

KAMEYAMA, Ryohei
Development of Crystalline Doped Oligomers as Single-molecular-weight Models for Conductive
Polymers
The University of Tokyo, 2021-09

5.

KIMURA, Kazuhiro
Correlation induced topological states and magnetic/electron-nematic phase transitions
Kyoto University, 2022-03

6.

MICHISHITA, Yoshihiro
Non-Hermitian Aspect of Strongly Correlated Electron Systems
Kyoto University, 2022-03

7.

NAITO, Tomoya
On isospin symmetry breaking in nuclear density functional theory
The University of Tokyo, 2022-03

8.

NAKANO, Hayate
Study of Semiclassical Periodic Orbits in Kinetically Constrained Quantum Many-Body Systems
The University of Tokyo, 2022-03

9.

NAKANO, Koki
Analysis and Exploration of NASICON-type Ion-Conductive Oxides Using Materials Simulation
Nagoya Institute of Technology, 2022-03

10. NAKASHIMA, Takeru
The fundamental studies for the exact excitation calculation; spin-orbit coupling in the all-electron
mixed basis approach and normalization in quasiparticle theory by the Ward identity
Yokohama National University, 2022-03
11. OTA, Tadashi
First-principles study on ionic and electronic transport in advanced materials
Osaka University, 2022-03
12. PUTRA, Septia Eka Marsha
Importance of van Der Waals Interaction and Hydrogen Bonding in the Adsorptions of Formic
Acid and Methane on Metal Surfaces:Density Functional Theory Study
Osaka University, 2021-09

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

13. SHIMADA, Tatau
Computational study on structure/electronic state of next-generation energy storage materials
The University of Tokyo, 2022-03
14. TAMEMOTO, Naoki
Reaction-diﬀusion systems coupled with biomembrane deformation
The University of Tokyo, 2022-03
15. WATANABE, Syunta
Formation and electronic structures of nanoscale defects in organic molecular solids
Chiba University, 2022-03
16. WONG, Yee Jie
Theoretical and Experimental Study on Dry Reforming of Methane Over Cobalt-Based Catalysts:
Insights Into Carbon Dioxide Activation and Carbon Deposition
Osaka University, 2022-03
17. YAMADA, Takuto
Ground-state phase diagram and dynamical properties of Kitaev magnets
University of Hyogo, 2022-03
18. YAMAMOTO, Tsuyoshi
Many-body eﬀect on quantum transport in superconducting circuits
The University of Tokyo, 2022-03
19. ZAHARO, Aﬂah
Atomic and electronic structures of group IV-VI two dimensional materials
Kanazawa University, 2022-03

20. SAWAHATA, Hikaru
First-principles study of topological phase transition in two dimensional materials
Kanazawa University, 2021-03
21. YAMAUCHI, Masataka
Development and Application Studies on the Generalized-Ensemble Algorithms: Stability andAggregation of Proteins
The Graduate University for Advanced Studies, 2021-03

401

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Master Theses
1.

AKAZAWA, Daisuke
XAS measurements for liquid phase sugar molecules and analysis by First Principles Calculations
The University of Tokyo, 2022-03

2.

AKIYAMA, Shuhei
Catalytic eﬀect of graphene with nitrogen- and phosphorus-doped defect structures on propane
dehydrogenation
Osaka University, 2022-03

3.

AMI, Satoki
Density of states evaluated by machine learning for design of Ir-base alloys
Tokyo Institute of Technology, 2022-3

4.

ARAI, KazuakiFirst-principles study on structure change of metal oxides induced by oxygen-vacancy charging
Chiba University, 2022-03

5.

BANBA, Ryota
Theoretical study of light-element impurities at grain boundaries of α-Al2O3
Hokkaido University, 2022-03

6.

BANNO, Hirotaka
An eﬃcient method to detect collision in hard polygon systems and its applications -Diﬀusional
characteristics and local structure analyses
Nagoya Institute of Technology, 2022-03

7.

EGAWA, Noriyuki
Failure of SCAN functional for systems containing copper at diﬀerent valences
Yokohama National University, 2022-03

8.

HAMADA, Masashi
Structural analysis and tracking of phase transitions in Pb/Si(111)-√ 3 ×√ 3 using total-reﬂection
high-energy positron diﬀraction (TRHEPD) and data-driven science
Waseda University, 2022-03

9.

HYODO, Ko
Parallelization in the code of quasi-particle self-consistent GW and electronic structure in themagnetic shape memory alloy Ni2 MnGa
Kanazawa University, 2022-03

10. INOUE, Naoki
Electronic structures of the complexes of screw dislocation and Mg and H impurities in GaN
Nagoya University, 2022-03
11. ISHIKAWA, Takuto
Theoretical study of spin Hall magnetoresistance by the quantum Monte Carlo method
The University of Tokyo, 2022-03
12. IWASHITA, Wataru
Breakdown of Amontons’ Law due to precursor slip in the frictional interface of a 3d viscoelastic
objectOsaka University, 2022-03

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13. JOSHI, Ashish
Mott transition and Magnetism in a fragile topological insulator
Kyoto University, 2021-09
14. KAKIHARA, Yuito
Microscopic origin of slow relaxation in binary hard disk glassy systems - Correlation between
hopping-chain motions and quasi-voids distribution
Nagoya Institute of Technology, 2022-03
15. KASHIMOTO, Takayuki
Mixing enthalpy for phase diagram of Ti-Al-based alloys
Tokyo Institute of Technology, 2022-3
16. KATO, Jyurai
Theoretical study on impurity/defect-induced ﬂuctuation of tunneling currents at semiconductor
pn junctions
Chiba University, 2022-03
17. KITAYA, Kaito
Molecular dynamics study of a nano-scale β-type Stirling engine - Stable conditions and thermal
eﬃciency
Nagoya Institute of Technology, 2022-03
18. KOGURE, Shingo
A series expansion study for magnon spectrum of the q=0 state in the kagome-lattice Heisenberg
antiferromagnet
Tokyo University of Science, 2022-03
19. KUTSUZAWA, Taito
Large-scale sparse-matrix diagonalization study of many-body localization in disordered systems
The University of Tokyo, 2022-03
20. LORTARAPRASERT, Chayaphol
Quantitative prediction of thermoelectrics properties by machine learning
The University of Tokyo, 2022-03
21. MACHIDA, Narumi
First-principles analysis of stearic acid adsorption on calcite (104) surface
Okayama University, 20022-03
22. MASUOKA, Shino
Structural dynamics analysis of a cyanobacterial alkane-producing enzyme by molecular dynamics
simulations
The University of Tokyo, 2022-03
23. MATSUMOTO, Sairi
Rational design of neutralizing antibodies against the receptor-binding domain of the SARS-CoV2 Spike protein
The University of Tokyo, 2022-03
24. MASUMOTO, Takeyoshi
Coarse-grained Molecular Dynamics Simulations for Strain Induced Crystallization in Slide-RingGels
The University of Tokyo, 2022-03

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Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

25. MATSUMOTO, Yuma
Research of Kondo Eﬀect in Two-Orbital Anderson Model Dynamically Coupled with Local JahnTeller Phonons
Tokyo Metropolitan University, 2022-03
26. MATSUTANI, Kenta
Pressure-induced structural transition in GeO2 glassAnalysis by experimental data and machinelearning potential molecular dynamics
Yamagata University, 2022-03
27. MOTOHASHI, Mikio
Theoretical study for eﬀects of Dzyaloshinskii-Moriya interaction and bond randomness in thespherical kagome system W72V30
Tokyo University of Science, 2022-03
28. MUGITA, Daigo
Study on microscopic mechanism of equilibration and its eﬃciency with event-driven algorithms
Nagoya Institute of Technology, 2022-03
29. MURAKAMI, Chika
Phase separation and stress ﬁeld induced by the motility of self-propelled particles
Ibaraki University, 2022-03
30. NAKAMURA, Katsumi
Judging the phase-transition order using the non-stochastic steepest descent method
Ehime University, 2022-03
31. NGUEYN, Bao Anh Trinh
Density Functional Theory-based research on Spin ﬁltering in Electron transport through Chiral
Molecules
Osaka University, 2022-03
32. NISHIMOTO, Akira
First-principles study of Fermi-level depinning at simple metal/Ge interfaces
Chiba University, 2022-03
33. NISHIMURA, TakehiroFirst-Principles Study of Charging Eﬀect on Defects in Strained SiO2
Shimane University, 2022-03
34. OKAMOTO, Junichi
Study on Cu diﬀusion in amorphous Ta2 O5 containing H2 O using machine-learning potentials
The University of Tokyo, 2022-03
35. SATO, MasanoriFirst-principles study of atomic and molecular adsorption on the Ag-In-Yb quasicrystal surface
Kagoshima University, 2022-03
36. SERRAON, Ace Christian Feraren
Prospecting the Electrochemical Nitrogen Reduction Reaction(e-NRR) Catalysis on Alkaline Earth
Atom Doped Graphenes via Density Functional Theory Calculation
Osaka University, 2022-03

404

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

37. SHIMADA, TakanoriFirst-principles study on adsorption geometries and electronic states of phthalocyanine on theCu(100) surface
Osaka University, 2022-03
38. SHIMIZU, Kotaro
Theoretical study on control of topological spin textures based on spin moiré picture
The University of Tokyo, 2021-03
39. SHINADA, Koki
Research on nonlinear responses in strongly correlated systems
Kyoto University, 2022-03
40. SHIOTA, Tomoya
First principles calculations of dynamical phenomena on Si and Ge(001) surfaces
Kyushu University, 2022-03
41. SOFI, Nurul Ainu
Active Sites of Pt single-atom catalyst supported on N-doped Graphene
Osaka University, 2021-09
42. SUGITA, Koichiro
First principles calculation of nitride MXenes
Yokohama National University, 2022-03
43. SUZUKI, Ken
Electronic structures and modulation spectroscopic properties of LiNbO2 thin ﬁlms
University of Fukui, 2022-03
44. TAKAGI, DaichiFirst-principles evaluation on magnetic anisotropy in antiferromagnetic Mn alloys
Kanazawa University, 2022-03
45. TAKAHASHI, Kazuki
Structure and superionic conductivity in AgI-As2Se3 glasses-Molecular dynamics analysis based
on ﬁrst-principles calculations and machine learning force ﬁelds
Yamagata University, 2022-03
46. TAKAHASHI, Masahiro
Topological nematic phase transition in Kitaev magnets and Majorana zero mode trapped in
vacancies
Osaka University, 2022-03
47. TAKEHANA, Hiroki
Interaction between alkali metals and diamond and its application to diamond machining
Hokkaido University, 2022-03
48. TAMAGAKI, Yuya
First Principles eﬀective Hamiltonian of 3d / 4f Localized Electron Orbits in Nd 2 CuO4
Osaka University, 2022-03
49. TAN, Beatriz Andrea Choi
Magnetism and Semiconducting Behavior in NiS, and NiO:a Density Functional Theory-Based
Investigation
Osaka University, 2021-09405

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

50. UEHARA, Taiga
Quantum Monte Carlo study on Neel temperature in quasi-two-dimensional honeycomb lattice
antiferromagnets
University of the Ryukyus, 2022-03
51. YAMAGUCHI, Shota
Theoretical study on zinc phthalocyanines by van der Waals density functional theory
University of the Ryukyus, 2022-03
52. YAMAGUCHI, Takuma
Electronic structures and vibrational properties of YO monoxide thin ﬁlms
University of Fukui, 2022-03
53. YOKOO, Syota
First-principles exploration of permanent-magnet materials
Tokyo Institute of Technology, 2022-3
54. YOSHIKAWA, Yuki
Accuracy veriﬁcation and improvement of machine-learning potentials based on deep learningmodelsThe University of Tokyo, 2022-03
55. YOSHIMURA, Masataka
Improving Magnets photodimerizers for subcellular optogenetics by computational design
The University of Tokyo, 2022-03
56. YOSHINARI, Hiroto
Facet Dependence of Photocatalytic Activity in Anatase TiO2 by Electronic Structure Calculation
Ibaraki University, 2022-03
57. YUNITASARI, Sefty
Studies on electronic structures of nanographene using band unfolding method
Kanazawa University, 2021-09
58. ZHANG, Yaotang
First-principles study of energy-saving materials
Kanazawa University, 2022-03

406