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PUBLICATION LIST

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Activity Report 2019 / 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
AKAGI, Kazuto [ C class; 5000 (B), 0 (C) ] (104)— Elucidation of diﬀusion process of ionic species in organic solvent
AKAGI, Yutaka [ B class; 900 (B), 100 (C) ] ()— Novel Topological Excitation in Magnet
AKAI, Hisazumi [ B class; 1800 (B), 100 (C) ] (146, 147)
— Data accumulation of magnetic properties of rare earth mixed crystal— Data accumulation of magnetic properties of rare earth mixed crystal magnetic materials
1. Calculating Curie temperatures for rare-earth permanent magnets: Ab initio inspection of localized magnetic moments in d-electron ferromagnetism
M.Matsumoto and H.Akai : Phys. Rev. B 101, 1444402 (2020).
2. Curie temperature of Sm2 Fe17 and Nd2 Fe14 B: a ﬁrst-principles study
T. Fukazawa, H.Akai, Y. Harashima, and T. Miyake : IEEE Trans. Magn. 55,2101305 (2019).
3. Ab initio Study of High-ﬁeld NMR Shift of 59 Co in the Ferromagnetic Heusler Alloy Co2 TiGa
H.Nishihara, H.Akai, K.Sato, T.Kanomata, M.Geshi, T.Sakon, and T.Wada : J. Phys. Soc. Jpn.
88, 034712 (2019).
4. First-principles study of spin-wave dispersion in Sm(Fe1−x Cox )12
T. Fukazawa, H.Akai, Y. Harashima, and T. Miyake : J. Magn. Magn. Mater. 469, 296 (2019).
AKASHI, Ryosuke [ C class; 5000 (B), 850 (C) ] (89)— Ab initio study on the metallization and superconductivity in metallic superhydrides
1. Superconductivity of LaH10 and LaH16 polyhydrides
I. A. Kruglov, D. V. Semenok, H. Song, R. Szczȩániak, I. A. Wrona, R. Akashi, M. M. D. Esfahani,
D. Duan, T. Cui, A. G. Kvashnin, and A. R. Oganov: Phys. Rev. B 101 (2020) 024508.
2. Archetypical push the band critical point mechanism for peaking of the density of states inthree-dimensional crystals: Theory and case study of cubic H3 S
Phys. Rev. B 101 (2020) 075126.
AOYAMA, Kazushi [ B class; 1500 (B), 190 (C) ] (301)— Eﬀects of a magnetic ﬁeld on spin-lattice-coupled orders in breathing pyrochlore antiferromagnets— Transport properties of the antiferromagnetic classical XXZ model in two dimensions
1. Eﬀects of magnetic anisotropy on spin and thermal transport in classical antiferromagnets on thesquare lattice
K. Aoyama and H. Kawamura: Phys. Rev. B 100 (2019) 144416.
2. Spin Current as a Probe of the Z2 -Vortex Topological Transition in the Classical Heisenberg
Antiferromagnet on the Triangular Lattice392

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoK. Aoyama and H. Kawamura: Phys. Rev. Lett. 124 (2020) 047202.
ARAI, Munehito [ C class; 9000 (B), 0 (C) ] (252)— Computational rational design of novel proteins for industrial and pharmaceutical applications— Protein design toward the development of anti-allergy drugs
ARAI, Toyoko [ C class; 2000 (B), 600 (C) ] (135)— DFT calculation of atomic displacement captured by energy dissipation channel of noncontact atomic
force microscope
ARIMA, Kenta [ B class; 700 (B), 90 (C) ] (178)— Simulation of STM images of graphene sheet after chemical reduction
ASANO, Yuta [ E class; 30000 (B), 4600 (C) ] (241)— Karman-Vortex Cavitation in a Complex Fluid— Molecular Dynamics Simulation of Cavitating Flow in a Complex Fluid
1. Eﬀects of cavitation on Kármán vortex behind circular-cylinder arrays: A molecular dynamics
study
Y. Aasno, H. Watanabe, and H. Noguchi: J. Chem. Phys. 152 (2020) 034501.
2. 分子動力学計算による複雑流体中のカルマン渦の解析
浅野 優太, 渡辺 宙志, 野口 博司: 分子シミュレーション研究会会誌 アンサンブル 22, 157 (2020).
DEKURA, Haruhiko [ B class; 800 (B), 0 (C) ] (173)— First-principles calculation of the higher-order phonon-phonon scattering strength
EGAMI, Yoshiyuki [ C class; 2500 (B), 800 (C) ] (119)— First-principles study on controlling of electronic structures and electron-transport properties of 2-D
materials— First-principles study on controlling of electronic structures and electron-transport properties ofatomic layered materials
1. Eﬃcient calculation of the self-energy matrices for electron-transport simulations
Y. Egami, S. Tsukamoto and T. Ono: Phys. Rev. B. 100 (2019) 075413.
2. Eﬃcient calculation of the Green s function in scattering region for electron-transport simulations
Y. Egami, S. Tsukamoto and T. Ono: submitted to Phys. Rev. Lett.
FUCHIZAKI, Kazuhiro [ C class; 4500 (B), 200 (C) ] (283)— Kinetics of phase transition and polyamorphism
1. Predicting the Melting Curve of MgO: An Essential Update
K. Fuchizaki: J. Phys. Soc. Jpn. 88 (2019) 065003.
FUJII, Keisuke [ B class; 400 (B), 0 (C) ] (351)— Quantum simulation for quantum many body systems using noisy-intermediate-scale quantum computers
FUJIMOTO, Yoshitaka [ C class; 1500 (B), 0 (C) ] (155)— First-principles investigation of electronic properties of carbon nanotubes and graphene
1. STM visualization of carbon impurities in sandwich structures consisting of hexagonal boron
nitride and graphene
T. Haga, Y. Fujimoto, and S. Saito: Jpn. J. Appl. Phys. 58, SIIB03 (2019).
2. Electronic structures and scanning tunneling microscopy images of heterostructures consisting ofgraphene and carbon-doped hexagonal boron nitride layers
T. Haga, Y. Fujimoto, and S. Saito: Phys. Rev. B 100, 125403 (2019).
3. Atomic structures and scanning tunneling microscopy of nitrogen-doped carbon nanotubes
Y. Fujimoto and S. Saito: IOP Conf. Ser.: Mater. Sci. Eng. 744, 012032 (2020).
4. First-Principles Materials Design for Graphene-based Sensor Devices393

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Y. Fujimoto: Sustainable Materials for Next Generation Energy Devices (Elsevier 2020),Accepted.
FUJISHIRO, Hiroki [ C class; 1500 (B), 0 (C) ] (153)— Strained Band-Structure Engineering for Antimonide-Based Terahertz Transistors
FUKUDA, Jun-ichi [ B class; 1500 (B), 0 (C) ] (312)— Calculation of ordered structures and their optical properties of soft materials
FUKUDA, Masahiro [ B class; 800 (B), 100 (C) ] (169)— Local physical quantities analysis based on the quantum ﬁeld theory in material surface
FUKUDA, Tuneo [ B class; 700 (B), 0 (C) ] (181)— First Principles Calculation of 2-Dimensional Silicides Formed on Nickel Surfaces
1. Formation of two-dimensional silicide on the Ni(100) surface
T. Fukuda, I. Kishida and K. Umezawa: Jpn. J. Appl. Phys., in press.
FUKUI, Ken-ichi [ C class; 1500 (B), 0 (C) ] (311)— Analysis on Structuring and Dynamics of Ionic Liquid Forming Electric Double Layer as a Local
Interfacial Field
1. Correlation between Mobility and Hydrogen Bonding Network of Water at Electriﬁed-Graphite
Electrode Using Molecular Dynamics Simulatio
M. Imai, Y. Yokota, I. Tanabe, K. Inagaki, Y. Morikawa, K. Fukui : Phys. Chem. Chem. Phys.22(2020) 1767
2. Ionic-Liquid-Originated Carrier Trapping Dynamics at the Interface in Electric Double-Layer Organic FET Revealed by Operando Interfacial Analyses
D. Okaue, I. Tanabe, S. Ono, K. Sakamoto, T. Sato, A. Imanishi, Y. Morikawa, J. Takeya, K.
Fukui: J. Phys. Chem. C, 124 (2020) 2543’
FUKUMOTO, Yoshiyuki [ B class; 1300 (B), 0 (C) ] (317)— Eﬀects of Dzyaloshinskii–Moriya interactions and structural distortions on magnetic susceptibilitiesof spherical-kagome spin-systems— Eﬀects of Dzyaloshinskii-Moriya interactions and exchange randomness on low-temperature speciﬁcheats of spherical-kagome spin-systems
GOHDA, Yoshihiro [ C class; 4500 (B), 700 (C) ] (99)
— First-principles calculations of multiferroic interfaces
1. First-principles study on surface stability and interface magnetic properties of SmFe12
Y. Ainai, T. Shiozawa, Y. Tatetsu, and Y. Gohda: Appl. Phys. Express 13, 045502 (2020).
2. First-principles study of crystalline Nd-Fe alloys
Y. Ainai, Y. Tatetsu, A. Terasawa, and Y. Gohda: Appl. Phys. Express 13, 017006 (2020).
3. Enhancement of magnetoelectric coupling by insertion of Co atomic layer into Fe3 Si/BaTiO3 (001)interfaces identiﬁed by ﬁrst-principles calculations
Y. Hamazaki and Y. Gohda: J. Appl. Phys. 126, 233902 (2019).
4. Great Diﬀerences between Low-Temperature Grown Co2 FeSi and Co2 MnSi Films on SingleCrystalline Oxides
K. Kudo, Y. Hamazaki, S. Yamada, S. Abo, Y. Gohda, and K. Hamaya: ACS Appl. Electron.
Mater. 1, 2371 (2019).
5. Eﬃcient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants
Using Localized Basis Set
A. Terasawa, M. Matsumoto, T. Ozaki, and Y. Gohda: J. Phys. Soc. Jpn. 88, 114706 (2019).
HAGIWARA, Satoshi [ B class; 800 (B), 0 (C) ] ()— Real-time propagated simulation for electron-positron scattering at the surface394

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

HAMADA, Ikutaro [ C class; 5500 (B), 800 (C) ] (82)
— van der Waals density functional study of molecules adsorbed on metal surfaces
HAMAGUCHI, Satoshi [ C class; 4000 (B), 650 (C) ] ()— Analyses of Surface Reactions in Atomic Layer Etching Processes
HAMAMOTO, Yuji [ C class; 2000 (B), 0 (C) ] (141)— van der Waals density functional study of image potential states at organic-metal interfaces
HARADA, KENJI [ C class; 2000 (B), 500 (C) ] (292)— Application of numerical renormalization group method in condensed-matter physics
1. Entropy Governed by the Absorbing State of Directed Percolation
K. Harada and N. Kawashima: Phys. Rev. Lett. 123 (2019) 090601.
HARASHIMA, Yosuke [ C class; 1500 (B), 0 (C) ] (151)— First principles study on leaking current at a dislocation in doped semiconductors
1. Screw dislocation that converts p-type GaN to n-type: Microscopic study on the Mg condensationand the leakage current in p-n diodes
T. Nakano, Y. Harashima, K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa, S. Usami, N.
Mayama, K. Toda, A. Tanaka, Y. Honda, and H. Amano: arXiv, 2004.06876 (2020).
HARUYAMA, Jun [ C class; 5500 (B), 800 (C) ] (80)
— Electrochemical reaction analysis using density functional calculation + implicit solvation model
HASHIMOTO, Tamotsu [ C class; 1500 (B), 450 (C) ] (300)— Molecular dynamics simulation of ferroelectrics using a shell model V
1. Structure of Amorphous BaTiO3 by Molecular Dynamics Simulations Using a Shell Model
T. Hashimoto and H. Moriwake: Physica B: Condens. Matter 579 (2020) 411799.
HASHMI, Arqum [ C class; 1000 (B), 0 (C) ] (168)— 2D materials based symmetric and non-symmetric magnetoresistive junctions
1. Graphene-based Symmetric and Non-Symmetric Magnetoresistive Junctions
A. Hashmi, K. Nakanishi, T. Ono: J. Phys. Soc. Jpn. 89, 034708 (2020).
HATSUGAI, Yasuhiro [ C class; 4000 (B), 700 (C) ] (281)— Universality of bulk-edge correspondence by numerical methods
1. Sequential quantum phase transitions in J1 − J2 Heisenberg chains with integer spins (S > 1):
Quantized Berry phase and valence
Shota Fubasami, Tomonari Mizoguchi and Yasuhiro Hatsugai: Phys. Rev. B 100, 014438 (2019)
2. Many-Body Chern Number without Integration
Koji Kudo, Haruki Watanabe, Toshikaze Kariyado, and Yasuhiro Hatsugai: Phys. Rev. Lett.
122, 146601 (2019)
3. Higher-order Topological Mott Insulators
Koji Kudo, Tsuneya Yoshida, and Yasuhiro Hatsugai : Phys. Rev. Lett. 123, 196402 (2019)
4. Non-Hermitian fractional quantum Hall states
Tsuneya Yoshida, Koji Kudo, and Yasuhiro Hatsugai: Scientiﬁc Reports 9, 16895 (2019)
5. Exceptional rings protected by emergent symmetry for mechanical systems
Tsuneya Yoshida and Yasuhiro Hatsugai: Phys. Rev. B 100, 054109 (2019)
6. Phase diagram of a disordered higher-order topological insulator: A machine learning study
H. Araki, T. Mizoguchi, and Y. Hatsugai: Phys. Rev. B 99, 085406 (2019)
7. ZQ Berry Phase for Higher-Order Symmetry-Protected Topological Phases
Hiromu Araki, Tomonari Mizoguchi and Yasuhiro Hatsugai: Phys. Rev. Research 2, 012009(R)(2020)
8. Higher-order topological phases in a spring-mass model on a breathing kagome lattice
Hiromasa Wakao, Tsuneya Yoshida, Hiromu Araki, Tomonari Mizoguchi, and Yasuhiro Hatsugai:

395Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Phys. Rev. 101, 094107 (2020)
Exceptional band touching for strongly correlated systems in equilibrium
Tsuneya Yoshida, Robert Peters, Norio Kawakami, Yasuhiro Hatsugai: arXiv:2002.11265
10. Mirror skin eﬀect and its electric circuit simulation
Tsuneya Yoshida, Tomonari Mizoguchi, and Yasuhiro Hatsugai: arXiv:1912.12022
11. Non-Analytic Adiabatic Principle for Anyons
Koji Kudo and Yasuhiro Hatsugai : arXiv:2004.00859.
9.

HATTORI, Ken [ C class; 1500 (B), 450 (C) ] (143)— Atomic structure and electronic states for silicide ﬁlms
HAYAMI, Satoru [ C class; 5500 (B), 0 (C) ] (221)— Search for new types of skyrmion crystals based on point group symmetry
1. Magnetic Vortex induced by Nonmagnetic Impurity in Ferromagnets: Magnetic Multipole andToroidal around the Vacancy
S. Hayami, H.Kusunose, and Y. Motome: J. Phys. Soc. Jpn. 88, 063702 (2019).
2. Double-Q Chiral Stripe in the d-p Model with Strong Spin-Charge Coupling
R. Yambe and S. Hayami: J. Phys. Soc. Jpn. 89, 013702 (2020).
3. Electric Toroidal Quadrupoles in Spin-Orbit-Coupled Metal Cd2 Re2 O7
S. Hayami, Y. Yanagi, H. Kusunose, and Y. Motome: Phys. Rev. Lett. 122, 147602 (2019).
4. Atomic-Scale Magnetic Toroidal Dipole under Odd-Parity Hybridization
M. Yatsushiro and S. Hayami: J. Phys. Soc. Jpn. 88, 054708 (2019).
5. Multipole expansion for magnetic structures: A generation scheme for symmetry-adapted orthonormal basis set in crystallographic point group
M.-T. Suzuki, T. Nomoto, R. Arita, Y. Yanagi, S. Hayami, and H. Kusunose: Phys. Rev. B 99,
174407 (2019).
6. Momentum-Dependent Spin Splitting by Collinear Antiferromagnetic Ordering
M. Naka, S. Hayami, H. Kusunose, Y. Yanagi, Y. Motome, and H. Seo: Nat. Commun. 10, 4305
(2019).
7. Momentum-Dependent Spin Splitting by Collinear Antiferromagnetic Ordering
S. Hayami, Y. Yanagi, and H. Kusunose: J. Phys. Soc. Jpn. 88, 123702 (2019).
8. Odd-Parity Multipoles by Staggered Magnetic Dipole and Electric Quadrupole Orderings in CeCoSi
M. Yatsushiro and S. Hayami: J. Phys. Soc. Jpn. 89, 013705 (2020).
9. Dimension transcendence and anomalous charge transport in magnets with moving multiple-Q
spin textures
Y. Su, S. Hayami, and S.-Z. Lin: Phys. Rev. Research 2, 013160 (2020).
HIDA, Kazuo [ B class; 700 (B), 90 (C) ] (338)— Numerical Study of One Dimensional Frustrated Quantum Spin Systems
1. Ground State Phases of Distorted S=1 Diamond Chains
K. Hida: J. Phys. Soc. Jpn. 88, 074705 (2019)
2. Exact Thermodynamic Properties of Mixed Diamond Chains with Strong Single-Site Anisotropy
R. Iwazaki and K. Hida: J. Phys. Soc. Jpn. 88, 095001 (2019)
3. Ground-State Phases of Alternating-Bond S=1 Diamond Chains
K. Hida: J. Phys. Soc. Jpn. 89, 024709 (2020)
HIGUCHI, Yuji [ C class; 9500 (B), 1650 (C) ] (244)— Brittle structure of crystalline polymers by large-scale coarse-grained molecular dynamics simulation— Creep fracture process of crystalline polymers by large-scale molecular dynamics simulation
1. Stress Transmitters at the Molecular Level in the Deformation and Fracture Processes of theLamellar Structure of Polyethylene via Coarse-Grained Molecular Dynamics Simulations
Y. Higuchi: Macromolecules 52 (2019) 6201.

396

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoHINOKIHARA, Taichi [ C class; 500 (B), 0 (C) ] (349)— Magnetization reversal process in classical spin systems
1. Time Quantiﬁed Monte Carlo method for Long-range Interacting Systems
Taichi Hinokihara,Yuta Okuyama, Munetaka Sasaki, and Seiji Miyashita: Journal of Computational Physics, in review
HINUMA, Yoyo [ B class; 600 (B), 0 (C) ] (188)— Calculation of multication oxide surface properties for catalyst informatics
1. Band alignment at surfaces and heterointerfaces of Al2O3, Ga2O3, In2O3, and related group-III
oxide polymorphs: A ﬁrst-principles study
Y. Hinuma, T. Gake, and F. Oba: Phys. Rev. Mater., 3 (2019) 084605.
HIRATSUKA, Masaki [ B class; 800 (B), 100 (C) ] ()— Eﬀect of van der Waals interaction on vibrational spectra from ab initio molecular dynamics simulation
HIYAMA, Miyabi [ B class; 600 (B), 80 (C) ] (186)— Analysis of absorption spectra for caged compounds in aqueous solution
1. Theoretical study of the wavelength selection for the photocleavage of coumarin-caged D-luciferin
J. Usukura, M. Hiyama, M. Kurata, Y. Hazama, X-P. Qiu, F. M. Winnik, H. Akiyama, and N.
Koga: Photochem. Photobiol. (2020) in press.
2. Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent
Y.Noguchi, M. Hiyama, M. Shiga, H. Akiyama, and O. Sugino: J. Chem.Theo. Comput.,15 (2019)
5474.
HOSHI, Takeo [ C class; 6500 (B), 900 (C) ] (76)
— Uniﬁcation of massively parallel quantum material simulation and data-driven science
1. Kω –Open-source library for the shifted Krylov subspace method
Takeo Hoshi, Mitsuaki Kawamura, Kazuyoshi Yoshimi, Yuichi Motoyama, Takahiro Misawa,
Youhei Yamaji, Synge Todo, Naoki Kawashima, Tomohiro Sogabe: arXiv:2001.08707
2. Two-stage data-analysis method for total-reﬂection high-energy positron diﬀraction (TRHEPD)
Kazuyuki Tanaka, Izumi. Mochizuki, Takashi Hanada, Ayahiko Ichimiya, Toshio Hyodo, andTakeo Hoshi: Submitted; Preprint:https://arxiv.org/abs/2002.12165
3. Development of data-analysis software for total-reﬂection high-energy positron diﬀraction (TRHEPD)
Kazuyuki Tanaka, Takeo Hoshi, Izumi Mochizuki, Takashi Hanada, Ayahiko Ichimiya, Toshio Hyodo: Acta. Phys. Pol. A 137, 188-192 (2020).
4. An a posteriori veriﬁcation method for generalized Hermitian eigenvalue problems in large-scale
electronic state calculations
Takeo Hoshi, Takeshi Ogita, Katsuhisa Ozaki, Takeshi Terao: J. Comp. Appl. Math. 376,
112830/1-13 (2020).
5. Charge-Transfer Excited States in the Donor/Acceptor Interface from Large-Scale GW Calculations
Takatoshi Fujita, Yoshifumi Noguchi, Takeo Hoshi: J. Chem. Phys. 151, 114109/1-8 (2019).
6. EigenKernel - A middleware for parallel generalized eigenvalue solvers to attain high scalability
and usability
Kazuyuki Tanaka, Hiroto Imachi, Tomoya Fukumoto, Akiyoshi Kuwata, Yuki Harada, Takeshi
Fukaya, Yusaku Yamamoto, Takeo Hoshi: Japan J. Indust. Appl. Math 36, 719-742 (2019).
7. Numerical aspect of large-scale electronic state calculation for ﬂexible device material
Takeo Hoshi, Hiroto Imachi, Akiyoshi Kuwata, Kohsuke Kakuda, Takatoshi Fujita, Hiroyuki Matsui: Japan J. Indust. Appl. Math 36, 685-698 (2019).
8. Recent progress in large-scale electronic state calculations and data-driven sciences
Takeo Hoshi and Satoshi Ito: Chap. 14 of Handbook of Silicon Based MEMS Materials andTechnologies 3rd Ed., Elsevier (2020).
9. Numerical methods for large scale electronic state calculation on supercomputer
Takeo Hoshi, Yusaku Yamamoto, Tomohiro Sogabe, Kohei Shimamura, Fuyuki Shimojo, Aiichiro

397

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Nakano, Rajiv Kalia, Priya Vashishta: Chap. 15 of 21st Century Nanoscience - A Handbook:
Nanophysics Sourcebook (Volume One), CRC Press (2019).
HOSHINO, Shintaro [ B class; 900 (B), 0 (C) ] (230)— Dynamical mean-ﬁeld theory + quantum Monte Carlo approach to strongly correlated electron systems
with multi-orbitals
1. Nickelate superconductors: Multiorbital nature and spin freezing
P. Werner and S. Hoshino, Phys. Rev. B 101, 041104(R) (2020).
2. Magnetic Field Induced Phase Transition in Superconducting State of Non-Kramers Doublet
Kondo Lattice Systems with Semi-Metallic Conduction Bands
S. Iimura, M. Hirayama, and S. Hoshino: JPS Conf. Proc. 30, 011048 (2020).
3. Fermi-surface anisotropy eﬀects on full-gap superconductivity in non-Kramers doublets coupled
to compensated metals
S. Iimura, M. Hirayama, and S. Hoshino: JPS Conf. Proc. 29, 011003 (2020).
HOTTA, Chisa [ B class; 600 (B), 0 (C) ] (347)— Numerical studies on some new phases of the transverse Ising model
1. Spin-orbital glass transition in a model of frustrated pyrochlore magnet without quenched disorder
Kouta Mitsumoto, Chisa Hotta, and Hajime Yoshino: Phys. Rev. Lett. 124 (2020) 087201.
2. Multiple quadrupolar or nematic phases driven by the Heisenberg interactions in a spin-1 dimer
system forming a bilayer
Katsuhiro Tanaka, Chisa Hotta: Phys. Rev. B 101 (2020) 094422.
3. Discovering momentum-dependent magnon spin texture in insulating antiferromagnets: Role ofthe Kitaev interaction
Masataka Kawano, Chisa Hotta: Phys. Rev. B 100 (2019) 174402.
HOTTA, Takashi [ C class; 7500 (B), 0 (C) ] (215, 217)
— Research of Two-Channel Kondo Eﬀect in Transuranium Systems— Two-Channel Kondo Eﬀect Emerging in a Multiorbital Anderson Model Hybridized with Γ7 and Γ8
Conduction Bands
1. Two-Channel Kondo Eﬀect Emerging from Np and Pu Ions
Dai Matsui and Takashi Hotta, JPS Conf. Proc. 30, 011125 (2020).
HU, Shiqian [ C class; 2500 (B), 650 (C) ] (125)— manipulation of the cross-plane thermal conductivity on the 2D hetero-junction materials
HUKUSHIMA, Koji [ C class; 3500 (B), 0 (C) ] (287)— Development of data-driven science to materials science
1. Adjusting the descriptor for a crystal structure search using Bayesian optimization
Nobuya Sato, Tomoki Yamashita, Tamio Oguchi, Koji Hukushima, and Takashi Miyake: Phys.
Rev. Materials 4, (2020) 033801.
IDO, Kota [ C class; 5000 (B), 750 (C) ] (262)— Numerical studies on magnetization process of the Kitaev spin liquid
1. Correlation eﬀects on the magnetization process of the Kitaev model
K. Ido, and T. Misawa: Phys. Rev. B 101 (2020) 045121.
2. Charge dynamics of correlated electrons: Variational description with inclusion of composite
fermions
K. Ido, M. Imada, and T. Misawa: Phys. Rev. B 101 (2020) 075124.
IGARASHI, Ryo [ C class; 1000 (B), 500 (C) ] ()— Full diagonalization using low-rank approximation to Hamiltonian matrices and its application toquantum spin models

398

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

IKEDA, Hiroaki [ B class; 400 (B), 0 (C) ] (195)— Development and application of the ﬁrst-principles approach
IKUHARA, Yuichi [ C class; 4500 (B), 0 (C) ] (111)— Ab initio calculations of atomic and electronic structures for functional oxide materials— Study of atomic and electronic structure of hetero interface by ﬁrst-principles molecular dynamics
simulations
1. Strong metalmetal interaction and bonding nature in metal/oxide interfaces with large mismatches
H. Li, M. Saito, C. Chen, K. Inoue, K. Akagi, Y. Ikuhara: Acta Mater. 179 (2019) 237.
IMADA, Masatoshi [ E class; 34000 (B), 4950 (C) ] (197)— Development of methodology for analysis of nonequilibrium superconductivity in strongly correlated
systems via integration of electronic state theory and time-resolved experimental data
— Mechanism of quantum spin liquid and high-Tc superconductivity studied by excitation spectra andnonequilibrium dynamics calculation by variational Monte Carlo methods
1. Charge dynamics of correlated electrons: Variational description with inclusion of composite
fermions
Kota Ido, Masatoshi Imada, Takahiro Misawa: Phys. Rev. B 101 (2020) 075124.
2. Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor
Takahiro Ohgoe, Motoaki Hirayama, Takahiro Misawa, Kota Ido, Youhei Yamaji, Masatoshi
Imada: Phys. Rev. B 101 (2020) 045124.
3. Eﬀective Hamiltonian for cuprate superconductors derived from multiscale ab initio scheme withlevel renormalization
Motoaki Hirayama, Takahiro Misawa, Takahiro Ohgoe, Youhei Yamaji, Masatoshi Imada: Phys.
Rev. B 99 (2019) 245155.
4. Ab initio derivation of an eﬀective Hamiltonian for the La2 CuO4 /La1 .55Sr0 .45CuO4 heterostructure
Terumasa Tadano, Yusuke Nomura, Masatoshi Imada: Phys. Rev. B 99 (2019) 155148.
INAGAKI, Kouji [ C class; 2000 (B), 600 (C) ] ()— Analysis and Design of reaction process and catalyst material for CARE machining
INAOKA, Takeshi [ B,C class; 1000 (B), 200 (C) ] (160)— Search and realization of novel electronic properties of solid surfaces and interfaces and of small
particles— Search and realization of novel electronic properties of solid surfaces and interfaces and of small
particles II
1. Finite-diﬀerence time-domain analysis of scanning tunneling microscope light emission from vibrating molecules
Y. Uehara, W. Iida, T. Inaoka, S. Iwaoka, H. Aoyagi, and S. Katano: to be submitted.
ISHIBASHI, Shoji [ C class; 4500 (B), 0 (C) ] (110)— Prediction of properties of organic ferroelectrics and piezoelectrics by ﬁrst-principles calculation
1. Coexistence of normal and inverse deuterium isotope eﬀects in a phase-transition sequence oforganic ferroelectrics
S. Horiuchi, S. Ishibashi, K. Kobayashi, and R. Kumai: RSC Adv. 9 (2019) 39662.
ISHIDA, Kunio [ B class; 1200 (B), 170 (C) ] (315)— Entanglement in remote electron-phonon systems created by photoirradiation— Ultrafast nonadiabatic dynamics of electron-phonon-photon system
1. Interplay of electron-phonon nonadiabaticity and Raman scattering in the wavepacket dynamics
of electron-phonon-photon systems
Kunio Ishida: Eur. Phys. J. D73, 117 (2019)
2. Coherent control of nonadiabatic dynamics of electron-phonon systems by quantized light ﬁeld
Kunio Ishida: Progress in Ultrafast Intense Laser Science XV, 10.1007/978-3-030-47098-2 6399

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

ISHIHARA, Sumio [ B class; 800 (B), 0 (C) ] (234)— Photoinduced dynamics and high harmonic generation in magnetism
1. Nonequilibrium susceptibility in photoinduced Floquet states
Atsushi Ono and Sumio Ishihara, Phys. Rev. B 100, 075127 (2019).
2. Optical Response in Excitonic Insulating State: Variational Cluster Approach
Hengyue Li, Junya Otsuki, Makoto Naka, Sumio Ishihara, Phys. Rev. B 101, 125117 (2020).
3. Photoinduced Ultrafast Phenomena in Correlated Electron Magnets
Sumio Ishihara, J. Phys. Soc. Jpn. 88, 023703 (2019).
ISHII, Fumiyuki [ C class; 8500 (B), 0 (C) ] (70)
— First-Principles Crystal Structure Prediction of Magnetic Thermoelectric Materials— First-principles study of electric-ﬁeld eﬀect on magnetic insulator
1. Realization of Spin-dependent Functionality by Covering a Metal Surface with a Single Layer ofMolecules
H. Isshiki, K. Kondou, S. Takizawa, K. Shimose, T. Kawabe, E. Minamitani, N. Yamaguchi, F.
Ishii, A. Shiotari, Y. Sugimoto, S. Miwa and Y. Otani: Nano Lett. 197 (2019) 7119.
2. First-principles Study of Spiral Spin Density Waves in Monolayer MnCl2 Using Generalized Bloch
Theorem
T.B. Prayitno and F. Ishii: J. Phys. Soc. Jpn. 88 (2019) 104705.
3. Intrinsic persistent spin helix state in two-dimensional group-IV monochalcogenide MX monolayers(M=Sn or Ge and X=S, Se, or Te)
M.A.U. Absor and F. Ishii: Phys. Rev. B. 100 (2019) 115104.
4. Photoinduced Rashba Spin-to-Charge Conversion via an Interfacial Unoccupied State
J. Puebla, F. Auvray, N. Yamaguchi, M. Xu, S.Z. Bisri, Y. Iwasa, F. Ishii, and Y. Otani: Phys.
Rev. Lett. 122 (2019) 256401.
5. Electric-ﬁeld-induced Z2 topological phase transition in strained single bilayer Bi(111)
H. Sawahata, Y. Yamaguchi, and F. Ishii: Appl. Phys. Express 12 (2019) 075009.
ISHIZUKA, Jun [ C class; 4500 (B), 750 (C) ] (223)— Multipole and anisotropic superconductivity from ﬁrst principles
1. Insulator-Metal Transition and Topological Superconductivity in UTe2 from a First-Principles
Calculation
Jun Ishizuka, Shuntaro Sumita, Akito Daido, and Youichi Yanase: Phys. Rev. Lett. 123, 217001(2019).
2. Observation of superconducting diode eﬀect
Fuyuki Ando, Yuta Miyasaka, Tian Li, Jun Ishizuka, Yoichi Shiota, Takahiro Moriyama, Yoichi
Yanase, and Teruo Ono: submitted to Nature.
ISOBE, Masaharu [ B class; 600 (B), 0 (C) ] (345)— Nonequilibrium phase transition and slow dynamics in the dense hard sphere systems
IYODA, Eiki [ C class; 1500 (B), 0 (C) ] (309)— Numerical analysis on the oﬀ-diagonal eigenstate thermalization hypothesis
1. Characterizing complexity of many-body quantum dynamics by higher-order eigenstate thermalization
K. Kaneko, E. Iyoda, and T. Sagawa: Phys. Rev. A, in press.
JESCHKE, Harald [ C class; 6500 (B), 0 (C) ] (257, 258)
— Doping dependence of electronic structure and superconductivity in FeSe intercalated by organic
molecules— Stability of the superconductor LaFe2 As2
1. Novel Fe-Based Superconductor LaFe2As2 in Comparison with Traditional Pnictides
I. I. Mazin, M. Shimizu, N. Takemori, and H. O. Jeschke: Phys. Rev. Lett. 123 (2019), 267001.
2. Unusual non-valence-skipping electronic state of Sn in AgSnSe2

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Y. Naijo, K. Hada, T. Furukawa, T. Itou, T. Ueno, K. Kobayashi, I. I. Mazin, H. O. Jeschke, andJ. Akimitsu: Phys. Rev. B 101 (2020), 075134.
JOUTSUKA, Tatsuya [ B class; 1300 (B), 0 (C) ] (158, 159)
— Ab Initio Calculation of High-Rate Deposition of Copper Film by Low-Pressure Chemical Vapor
Deposition with CuI on Ru Substrate— Molecular Science at Solid/Liquid Interfaces using Molecular Dynamics Simulation and Ab Initio
Calculation
1. Low-pressure chemical vapor deposition of Cu on Ru substrate using CuI: Ab initio calculations
T. Joutsuka, S. Yamauchi: Chem. Phys. Lett. 741 (2020) 137108.
JU, Shenghong [ C class; 5000 (B), 1200 (C) ] (83)
— Energy Transport in Hybrid Organic-Inorganic Thermoelectric Materials
KAGESHIMA, Hiroyuki [ C class; 500 (B), 0 (C) ] (189)— Study on structural elementary excitations at semiconductor surfaces and interfaces
1. First-principles Study of pressure and SiO-incorporation eﬀect on dynamical properties of silicon
oxide
H. Kageshima, Y. Yajima, K. Shiraishi, and T. Endoh: Jpn. J. Appl. Phys. 58 (2019) 111004(11pages).
KARIYADO, Toshikaze [ B class; 1000 (B), 0 (C) ] (331)— Manipulation of electronic states with nanostructures: model construction and its application
1. Flat band in twisted bilayer Bravais lattices
T. Kariyado and A. Vishwanath, Phys. Rev. Research 1 (2019) 033076.
KASAMATSU, Shusuke [ C class; 11000 (B), 1750 (C) ] (57, 386)
— Designing doping schemes for BaZrO3 -based ion conductors— First-principles conﬁgurational sampling of highly-doped ionic conductors
1. Insights Into Defect Arrangements in Y-Doped BaZrO3 From Large-Scale First-Principles Thermodynamic Sampling: Association, Repulsion, Percolation, and Trapping
Chemrxiv. Preprint.
KATO, Takeo [ D class; 10000 (B), 1000 (C) ] (210)— Variational Monte Carlo calculation of two-dimensional Wigner crystal under lattice commensurability
KATO, Yusuke [ C class; 5000 (B), 0 (C) ] (272)— Functional Renormalization Group Study of Quantum Spin Liquids
KAWAKAMI, Norio [ C class; 9500 (B), 1700 (C) ] (206)— Study of magnetism and superconductivity in strongly correlated quantum systems using approaches
including non-equilibrium methods— Study of magnetism topology and transport phenomena in strongly correlated quantum systems
1. Spin-caloritronic transport in hexagonal graphene nanoﬂakes
Thi. Thu Phung, Robert Peters, Andreas Honecker, Guy Trambly de Laissardiere, and Javad
Vahedi: arXiv:2003.01139.
2. Equivalence of the eﬀective non-hermitian Hamiltonians in the context of open quantum systems
and strongly-correlated electron systems
Yoshihiro Michishita and Robert Peters: arXiv:2001.09045.
3. Hubbard model on the honeycomb lattice: From static and dynamical mean-ﬁeld theories tolattice quantum Monte Carlo simulations
Marcin Raczkowski, Robert Peters, Thi. Thu Phng, Nayuta Takemori, Fakher F. Assaad, Andreas
Honecker, and Javad Vahedi: Phys. Rev. B 101 (2020) 125103.
4. Relationship between exceptional points and the Kondo eﬀect in f -electron materials

401Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.
6.
7.

Yoshihiro Michishita, Tsuneya Yoshida, and Robert Peters: Phys. Rev. B 101 (2020) 085122.
Chiral-symmetry protected exceptional torus in correlated nodal-line semimetals
Kazuhiro Kimura, Tsuneya Yoshida, and Norio Kawakami: Phys. Rev. B 100 (2019) 115124.
Quantum oscillations in strongly correlated topological Kondo insulators
Robert Peters, Tsuneya Yoshida, and Norio Kawakami: Phys. Rev. B 100 (2019) 085104.
Impact of the Rashba Spin Orbit Coupling on f-electron Materials
Yoshihiro Michishita and Robert Peters: Phys. Rev. B 99 (2019) 155141.

KAWAMURA, Hikaru [ C class; 11000 (B), 0 (C) ] (249)— Novel order in frustrated magnets
1. Spin ordering induced by lattice distortions in classical Heisenberg antiferromagnets on the breathing pyrochlore lattice
K. Aoyama and H. Kawamura, Phys. Rev., B 99, 1444062-(1-14) (2019)
2. Ripple state in the frustrated honeycomb-lattice antiferromagnet
T. Shimokawa and H. Kawamura, Phys. Rev. Letters 123, 057202(1-6) (2019)
3. Nature of the randomness-induced quantum spin liquids in two dimensions
H. Kawamura and K. Uematsu, J. Phys. Condens. Matter 31, 504003(1-18) (2019)
4. Randomness-induced quantum spin liquid behavior in the s=1/2 random-bond Heisenberg antiferromagnet on the pyrochlore lattice
K. Uematsu and H. Kawamura, Phys. Rev. Letters 123, 087201-(1-6) (2019)
5. Eﬀects of magnetic anisotropy on spin and thermal transport in classical antiferromagnets on
the square lattice
K. Aoyama and H. Kawamura, Phys. Rev. B 100, 144416-(1-19) (2019)
6. Multiple-q states of the J1-J2 classical honeycomb-lattice Heisenberg antiferromagnet under amagnetic ﬁeld
T. Shimokawa and H. Kawamura, Phys. Rev. B 100, 224404-(1-15) (2019)
7. Monte Carlo study of the critical properties of noncollinear Heisenberg magnets: O(3) × O(2)universality class
Y. Nagano, K. Uematsu, and H. Kawamura, Phys. Rev. B 100, 224430(1-15) (2019)
8. Monte Carlo studies of the spin-chirality decoupling in the three-dimensional Heisenberg spin glass
T. Ogawa, K. Uematsu, and H. Kawamura, Phys. Rev. B 101, 014434(1-16) (2020)
9. Spin Current as a Probe of the Z2-Vortex Topological Transition in the Classical Heisenberg
Antiferromagnet on the Triangular Lattice
K. Aoyama and H. Kawamura, Phys. Rev. Letters 124, 047202-(1-6) (2020)
KAWAMURA, Mitsuaki [ B class; 700 (B), 90 (C) ] (176)— Benchmark of density functional theory for superconductors
1. Benchmark of density functional theory for superconductors in elemental materials
M. Kawamura, Y. Hizume, and T. Ozaki Phys. Rev. B 101, (2020) 134511.
KAWASHIMA, Naoki [ E class; 39000 (B), 5450 (C) ] (239)— Tensor-Ring Decomposition Based on HOSVD and Its Appication— Variational calculation of Kitaev and related models with tensor-network representation
1. Tensor network wavefunction of S = 1 Kitaev spin liquids
Hyun-Yong Lee, Naoki Kawashima, and Yong Baek Kim:arXiv:1911.07714
2. Boundary conformal spectrum and surface critical behavior of classical spin systems:A tensor
network renormalization study
Shumpei Iino, Satoshi Morita, and Naoki Kawashima: Phys. Rev. B 101, 155418 (2020)
3. Magnetic ﬁeld induced quantum phases in a tensor network study of Kitaev magnets
Hyun-Yong Lee, Ryui Kaneko, Li Ern Chern, Tsuyoshi Okubo, Youhei Yamaji, Naoki Kawashima
and Yong Baek Kim: Nature Communications 11, 1639 (2020)
4. Abelian and non-Abelian chiral spin liquids in a compact tensor network
Hyun-Yong Lee, Ryui Kaneko, Tsuyoshi Okubo, Naoki Kawashima: Phys. Rev. B 101, 035140(2020)
5. Thermal-transport studies of kagom antiferromagnets

402

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

6.
7.
8.

9.

Minoru Yamashita, Masatoshi Akazawa, Masaaki Shimozawa, Takasada Shibauchi, Yuji Matsuda,
Hajime Ishikawa, Takeshi Yajima, Zenji Hiroi, Migaku Oda, Hiroyuki Yoshida, Hyun-Yong Lee,
Jung Hoon Han and Naoki Kawashima: J. Phys: Condens. Matter 32, 074001(11pp) (2019)
Entropy Governed by the Absorbing State of Directed Percolation
Kenji Harada and Naoki Kawashima: Phys. Rev. Lett. 123, 090601 (2019)
Boundary Tensor Renormalization Group
Shumpei Iino, Satoshi Morita, and Naoki Kawashima: Phys. Rev. B 100, 035449 (2019)
Gapless Kitaev Spin Liquid to Classical String Gas through Tensor Networks
Hyun-Yong Lee, Ryui Kaneko, Tsuyoshi Okubo, and Naoki Kawashima: Phys. Rev. Lett. 123,
087203 (2019)
Tensor-Ring Decomposition with Index-Splitting
Hyun-Yong Lee and Naoki Kawashima: J. Phys. Soc. Jpn. 89, 054003 (2020)

KITA, Takafumi [ C class; 1000 (B), 0 (C) ] ()— studying the enhancement of the thermal Hall angle in d-wave superconductors
KITAO, Akio [ C class; 5000 (B), 0 (C) ] (270)— Eﬃcient sampling simulation of the soft modes signiﬁcantly contribute to protein properties
1. Kinetic selection and relaxation of the Intrinsically Disordered Region of a Protein upon Binding.
D.P. Tran and A Kitao: J. Chem. Theory Comput, in press (2020) doi: 10.1021/acs.jctc.9b01203.
2. High pressure inhibits signaling protein binding to the ﬂagellar motor and bacterial chemotaxis
through enhanced hydration.
H. Hata, Y. Nishihara, M. Nishiyama, Y. Sowa, I. Kawagishi, A. Kitao: Sci. rep. 10 (2020) 2351.
3. Molecular dynamics simulation of proteins under high pressure: Structure, function and thermodynamics.
H. Hata, M. Nishiyama, A. Kitao: Biochimica et Biophysica Acta 1864 (2020) 7.
4. evERdock BAI: Machine-learning-guided selection of protein-protein complex structure.
K. Terayama, A. Shinobu, K. Tsuda, K. Takemura, and A. Kitao: J. Chem. Phys. 151 (2019)
215104.
5. Impact of key residues within chloroplast thioredoxin-f on recognition for reduction and oxidationof target proteins.
Y. Yokochi et. al.: J. Biol. Chem. 294 (2019) 17437.
6. Phagocytosis is mediated by two-dimensional assemblies of the F-BAR protein GAS7.
K. Hanawa-Suetsugu et. al.: Nat. Commun. 10 (2019) 10.
7. Enhancing Biomolecular Sampling with Reinforcement Learning: A Tree Search Molecular Dynamics Simulation Method.
K. Shin, D.P. Tran, K. Takemura, A. Kitao, K. Terayama, and K. Tsuda: ACS omega 4 (2019)13853.
8. Cancellation between auto-and mutual correlation contributions of protein/water dynamics interahertz time-domain spectra.
Y. Joti and A. Kitao: Biophys. Physicobiol. 16 (2019) 240.
9. More eﬃcient screening of protein-protein complex model structures for reducing the number ofcandidates.
K. Takemura and A. Kitao: Biophys. Physicobiol. 16 (2019) 295.
KOBAYASHI, Akito [ B class; 1500 (B), 200 (C) ] (228)— Spin-Charge Separation in Charge Order Phase of Organic Dirac Electron System α-(BEDT-TTF)2 I3
1. Domain wall conductivity with strong Coulomb interaction of two-dimensional massive Dirac
electrons in the organic conductor α-(BEDT-TTF)2I3
D. Ohki, Y. Omori, and A. Kobayashi, Phys. Rev. B 100, 075206 (2019).
KOBAYASHI, Katsuyoshi [ B class; 400 (B), 50 (C) ] (190)— Theoretical study on electronic properties of new nanoscale surfaces and interfaces403

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

KOBAYASHI, Nobuhiko [ C class; 4000 (B), 650 (C) ] (108)— First-principles study of quantum transport in nanostructures
1. Second highest occupied molecular orbital eﬀects on the valence band structure of organic semiconductors
Y. Kuroda, H. Ishii, S. Yoshino, N. Kobayashi, Jpn. J. Appl. Phys. 58 SIIB27 (2019).
2. Carrier transport calculations of organic semiconductors with static and dynamic disorder
H. Ishii , N. Kobayashi, and K. Hirose, Jpn. J. Appl. Physics 58, 110501 (2019).
3. Electronic Band Structure of TiN/MgO−4 × 4 and 5 × 5 Nanostructures
K. Kobayashi, H. Takaki, M. Shimono, N. Kobayashi, and K. Hirose, Jpn. J. Appl. Phys. 58
SBBH06 (2019).
4. Seebeck coeﬃcients in CuFeS2 thin ﬁlms by ﬁrst-principles calculations
H. Takaki, K. Kobayashi, M. Shimono, N. Kobayashi, K. Hirose, N. Tsujii, and T. Mori Jpn. J.
Appl. Phys. 58 SIIB01 (2019).
5. Magnetism-mediated thermoelectric performance of the Cr-doped bismuth telluride tetradymite
J. B. Vaney, S. A. Yamini, H. Takaki, K. Kobayashi, N. Kobayashi, T. Mori, Mater. Today Phys.
8 (2019) 100090.
6. Sub-molecular structural relaxation at a physisorbed interface with monolayer organic singlecrystal semiconductors
A. Yamamura, H.Fujii, H. Ogasawara, D. Nordlund, O. Takahashi, Y. Kishi, H. Ishii, N. Kobayashi,
N. Niitsu, B. Blulle, T. Okamoto, Y. Wakabayashi, S. Watanabe, and J. Takeya, Commun. Phys.
3 20 (2020)
7. Charge mobility calculation of organic semiconductors without use of experimental single-crystal
data
H. Ishii, S. Obata, N. Niitsu, S. Watanabe, H. Goto, K. Hirose, N. Kobayashi, T. Okamoto, and
J. Takeya, Sci Rep 10, 2524 (2020)
KOBAYASHI, Riki [ B class; 300 (B), 0 (C) ] (357)— Screening of substitutable non-magnetic element in rare-earth inter-metallic compounds
KOGA, Akihisa [ C class; 9500 (B), 650 (C) ] (211, 212)
— Magnetic and transport properties in double-exchange systems with quasiperiodicity— Numerical analysis for nonequilibrium dynamics in correlated electron systems with orbital degrees of
freedom
1. Majorana-mediated spin transport without spin polarization in Kitaev quantum spin liquids
T. Minakawa, Y. Murakami, A. Koga and J. Nasu: submitted to PRL.
2. Spin transport in the Quantum Spin Liquid State in the S = 1 Kitaev model: role of the fractionalized quasiparticles
A. Koga, T. Minakawa, Y. Murakami and J. Nasu: J. Phys. Soc. Jpn. 89 (2020) 033701.
3. Excitonic condensation reﬂecting electronic states in two-band Penrose-Hubbard model
K. Inayoshi, Y. Murakami and A. Koga: submitted to JPSJ.
KOMATSU, Hisato [ B class; 1100 (B), 150 (C) ] (321, 323)
— Competiton between dipolar and Dzyaloshinskii-Moriya interactions on the magnetic thin ﬁlms
— Competiton between dipolar and short-range interactions on the magnetic thin ﬁlms
1. Anisotropy-temperature phase diagram for the two-dimensional dipolar Heisenberg model withand without magnetic ﬁeld
H. Komatsu, Y. Nonomura, and M. Nishino, Phys. Rev. B 100, 094407 (2019).
KOMATSU, Yu [ C class; 2500 (B), 500 (C) ] (291)— Constructing the electronic structure database for the molecular design of pigments utilizing nearinfrared light
KOTA, Yohei [ B class; 400 (B), 0 (C) ] (193)— Analysis of magnetic properties in Cr and Mn alloys— Analysis of strain eﬀect on magnetism in chromium metals

404

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

1.

Perpendicularly magnetized Cu2 Sb type (Mn-Cr)AlGe ﬁlms onto amorphous SiO2
T. Kubota, Y. Kota, K. Ito, R. Y. Umetsu, M. Sun, M. Mizuguchi, and K. Takanashi: Appl.
Phys. Express 12 (2019) 103002.

KOU, Sonju [ B class; 400 (B), 0 (C) ] (191)— Development of First-principles calculations method of Seebeck coeﬃcient in the framework of linear
response theory
KOURA, Akihide [ C class; 1000 (B), 0 (C) ] (167)— First principles study on static structure of glass materials
1. Guidelines for creating artiﬁcial neural network empirical interatomic potential from ﬁrst-principles
molecular dynamics data under speciﬁc conditions and its application to α-Ag2 Se
K. Shimamura, S. Fukushima, A. Koura, F. Shimojo, M. Misawa, R. K. Kalia, A. Nakano, P.
Vashishta et al.: J. Chem. Phys. 151, (2019) 124303.
2. GGA+U Molecular Dynamics Study of Structural and Dynamic Properties of Superionic Conductor Ag2 Se
S. Fukushima, M. Misawa, A. Koura, and F. Shimojo: J. Phys. Soc. Jpn. 88, (2019) 115002.
3. Thermodynamic Integration by Neural Network Potentials Based on First-principles Dynamic
Calculations
S. Fukushima, E. Ushijima, H. Kumazoe, A. Koura, F. Shimojo, K. Shimamura, M. Misawa, R.
K. Kalia, A. Nakano, and P. Vashishta: Phys. Rev. B 100, (2019) 214108.
4. コンピュータシミュレーションによる永久高密度化ガラスの構造計算
高良明英, 若林大佑, 下條冬樹: NEW GLASS 35, (2020) 12.
5. Intermediate range structure of amorphous Cu2 GeTe3 : ab initio molecular dynamics study
A. Koura, and F. Shimojo: J. Phys.: Condens. Matter 32, (2020) 244001.
6. Molecular-Dynamics Study of Thermal Conductivity of Silver Chalcogenides
S. Fukushima, A. Koura, and F. Shimojo: submitted to Phys. Status Solidi B
7. Pressure Dependence of Static Structure of Liquid V2 O5 : ab initio Molecular Dynamics Study
A. Koura, and F. Shimojo: submitted to Phys. Status Solidi B
KUMAZOE, Hiroyuki [ C class; 1000 (B), 250 (C) ] (320)— Establishment of new analysis method for extend X-ray absorption ﬁne structure with sparse modeling
KUNISADA, Yuji [ C class; 8000 (B), 0 (C) ] (72)
— Reduction of Rare Metals in Formic Acid Decomposition Catalysts and Oxygen Storage Materials
1. グラフェン上での金属原子吸着状態の理論的研究
長谷川瞬，國貞雄治，坂口紀史: 表面と真空 62 (2019) 344.
2. Extraordinarily Large Kinetic Isotope Eﬀect on Alkene Hydrogenation over Rh-based Intermetallic
Compounds
S. Furukawa, P. Yi, Y. Kunisada, K. Shimizu: Science and Technology of Advanced Materials 20(2019) 805.
3. Co-appearance of superconductivity and ferromagnetism in a Ca2 RuO4 nanoﬁlm crystal
SH. Nobukane, K. Yanagihara, Y. Kunisada, Y. Ogasawara, K. Nomura, Y. Asano, S. Tanda:
Scientiﬁc Reports 10 (2020) 3462.
KUROKI, Kazuhiko [ C class; 10500 (B), 1600 (C) ] (204)— Study on electron correlation and possible superconductivity in mixed-anion systems— Study on the possibility of superconductivity in ladder-type electronic structures constructed frommultiple anions
1. Comparative ﬁrst-principles study of antiperovskite oxides and nitrides as thermoelectric material:
multiple dirac cones, low-dimensional band dispersion, and high valley degeneracy
M. Ochi, K. Kuroki: Phys. Rev. Applied. 12 (2019) 034009.
2. Strongly enhanced superconductivity due to ﬁnite energy spin ﬂuctuations induced by an incipientband : a FLEX study on the bilayer Hubbard model with vertical and diagonal interlayer hoppings
K. Matsumoto, D. Ogura, and K. Kuroki: J. Phys. Soc. Jpn. 89 (2020) 044709.

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Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

Many-variable variational Monte-Carlo study of superconductivity in two-band Hubbard models
with an incipient band
D. Kato and K. Kuroki: Phys. Rev. Research, in press (2020) (arXiv:1912.11983)

KUSAKABE, Koichi [ C class; 2000 (B), 300 (C) ] (140)— Transport and reaction properties of nanographene
1. Spin-current control by induced electric-polarization reversal in Ni/hBN/Ni: A cross-correlationmaterial
H. Harfah, Y. Wicaksono, M.A. Majidi, and K. Kusakabe: ACS Appl. Elect. Materials, in press.
2. Interplanar stiﬀness in defect-free monocrystalline graphite
K. Kusakabe, A. Wake, A. Nagakubo, K. Murashima, M. Murakami, K. Adachi, H. Ogi: Phys.
Rev. Materials 4 (2020) 043603.
3. アルカン脱水素触媒，及びこれを用いる水素製造方法
草部浩一，高井和之，西川正浩，劉明, 特願 2019-135780.
4. Counting the Zero Modes and Magnetic Moment by Topology of a Phenalenyl-Tessellation Moleculewith Vacancies
N. Morishita, K. Kusakabe: J. Phys. Soc. Jpn. 88 (2019) 124707.
MAKINO, Takayuki [ B class; 1500 (B), 210 (C) ] (149)— Ab-initio calculation of phonon density-of-states spectra in cuprous oxides— Calculation of electron-phonon interaction in delafossite-type cuprates— Electronic structure calculation in strongly-correlated electron oxides under presence of static electric
ﬁeld
1. Temperature dependence of dielectric functions in Yb2O3 and Lu2O3 epitaxial thin ﬁlms on
sapphire (0001)
T. Makino et al.: Jpn. J. Appl. Phys. (2020) .
MASUDA, Keisuke [ B class; 600 (B), 90 (C) ] (184)— First-principles study of magnetoresistance ratios and magnetic anisotropy in magnetic tunnel junctions
1. Mechanism of strong enhancement of anomalous Nernst eﬀect in Fe by Ga substitution
H. Nakayama, K. Masuda, J. Wang, A. Miura, K. Uchida, M. Murata, and Yuya Sakuraba: Phys.
Rev. Materials 3 (2019) 114412.
2. Observation of anomalous Ettingshausen eﬀect and large transverse thermoelectric conductivity
in permanent magnets
A. Miura, H. Sepehri-Amin, K. Masuda, H. Tsuchiura, Y. Miura, R. Iguchi, Y. Sakuraba, J.
Shiomi, K. Hono, and K. Uchida: Appl. Phys. Lett. 115 (2019) 222403.
3. Contributions of magnetic structure and nitrogen to perpendicular magnetocrystalline anisotropy
in antiperovskite ϵ − Mn4 N
S. Isogami, K. Masuda, and Y. Miura: Phys. Rev. Materials 4 (2020) 014406.
4. Strain-induced enhancement of the Seebeck eﬀect in magnetic tunneling junctions via interface
resonant tunneling: Abinitio study
K. Yamamoto, K. Masuda, K. Uchida, and Y. Miura: Phys. Rev. B 101 (2020) 094430.
5. Interface-driven giant tunnel magnetoresistance in (111)-oriented junctions
K. Masuda, H. Itoh, and Y. Miura: Phys. Rev. B 101 (2020) 144404.
MATSUDA, Yasuhiro [ B,C class; 3700 (B), 640 (C) ] (227)— Estimation of the density of states using Maximum entropy method and Sparse modeling— Study on the high-ﬁeld-induced phases of low dimensional frustrated quantum spin system
MATSUKAWA, Hiroshi [ C class; 1500 (B), 400 (C) ] ()— Physics of Friction

406

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MATSUMOTO, Munehisa [ C,D class; 17000 (B), 1350 (C) ] (49, 51)— Ab initio optimization of the champion rare earth magnet compound (Nd R)2(Fe Co)14B (R=rare
earth)— Multiscale data assimilation between ab initio theory at ﬁnite temperatures and experiments for rareearth permanent magnets— Self-consistent analysis between miroscopic electronic structure calculations and macroscopic data
analysis for experimental measurements
1. Calculating Curie temperatures for rare-earth permanent magnets: Ab initio inspection of localized magnetic moments in d-electron ferromagnetism
Munehisa Matsumoto and Hisazumi Akai: Phys. Rev. B 101 (2020) 144402.
2. Magnetism trends in doped Ce-Cu intermetallics in the vicinity of quantum criticality: realistic
Kondo lattice models based on dynamical mean-ﬁeld theory
Munehisa Matsumoto: Phys. Rev. Materials 4 (2020) 054401.
3. (Sm,Zr)Fe12 − x Mx (M=Zr,Ti,Co) for permanent-magnet applications: Ab initio material design
integrated with experimental characterization
Munehisa Matsumoto, Takafumi Hawai, and Kanta Ono: Phys. Rev. Applied 13 (2020) 064028.
MATSUNAKA, Daisuke [ B class; 700 (B), 0 (C) ] (183)— First-principles Study of Defects of Magnesium Alloys
1. Molecular Dynamics Study of Inﬂuences of Non-Glide Stress on Slips in Magnesium
So Yoshikawa, Daisuke Matsunaka: ,Materials Transactions 61 (2019) 127-135.
2. Molecular Dynamics Simulation on Defect Nucleation from Pre-existing I1 Stacking Fault in Magnesium
S. Yoshikawa and D. Matsunaka: Computational Materials Science, 179 (2020) 109644.
MATSUSHITA, Katsuyoshi [ C class; 0 (B), 800 (C) ] (333)— Adhesion Inducing Cell Dynamics in Tissue— Numerical Study of Cell Guiding Mechanism in Cellular Tissue
1. Crowding-Boosting Polarity and Motion Order of Cells
K Matsushita, K Horibe, N Kamamoto, S Yabunaka, K Fujimoto Proceedings of the Symposiumon Simulation of Traﬃc Flow 25, 21
2. Curved surface geometry-induced topological change of an excitable planar wavefront
K Horibe, K Hironaka, K Matsushita, K Fujimoto Chaos: An Interdisciplinary Journal of Nonlinear Science 29 (9), 093120
3. Cell Motion Alignment as a Polarity Memory Eﬀect
Matsushita, K Horibe, N Kamamoto, K Fujimoto Journal of the Physical Society of Japan 88(10), 103801
MATSUSHITA, Yu-ichiro [ C class; 11500 (B), 1800 (C) ] (56)
— Identiﬁcation of interface-state defects in power semiconductors: Approach from ab-initio calculations— Relation between defect structures and electronic properties in power semiconductors: Approach fromab-initio calculations
1. Native point defects and carbon clusters in 4H-SiC: A hybrid functional study
T. Kobayashi, K. Harada, Y. Kumagai, F. Oba, and Y. Matsushita: J. Appl. Phys. 125 (2019)125701.
2. Energetics and electronic structure of native point defects in α-Ga2 O3
T. Kobayashi, T. Gake, Y. Kumagai, F. Oba, and Y. Matsushita: Appl. Phys. Expr. 12 (2019)091001.
3. Structure and energetics of carbon-related defects in SiC(0001)/SiO2 systems revealed by ﬁrstprinciples calculations: Defects in SiC, SiO2 , and just at their interface
T. Kobayashi and Y. Matsushita: J. Appl. Phys. 126 (2019) 145302.
4. Carbon dangling-bond center (carbon Pb center) at 4H-SiC(0001)/SiO2 interface
T. Umeda, T. Kobayashi, M. Sometani, H. Yano, Y. Matsushita, and S. Harada: Appl. Phys.
Lett. 116 (2020) 071604.

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MAYUMI, Koichi [ B class; 1400 (B), 180 (C) ] (303, 305)
— Study on Dynamic Mechanical Properties of Slide-Ring Gels using Coarse-Grained MD Simulations— Study on Microscopic Dynamics of Polyrotaxanes using Full-Atomistic MD Simulations
1. Sliding Dynamics of Ring on Polymer in Rotaxane: A Coarse-Grained Molecular Dynamics Simulation Study
Y. Yasuda, M. Toda, K. Mayumi, H. Yokoyama, H. Morita, K. Ito: Macromolecules, 2019, 52,
3787.
2. Molecular Dynamics of Polyrotaxane in Solution Investigated by Quasi-Elastic Neutron Scatteringand Molecular Dynamics Simulation: Sliding Motion of Rings on Polymer
Y. Yasuda, Y. Hidaka, K. Mayumi, H. Yokoyama, T. Yamada, K. Fujimoto, S. Okazaki, H.
Yokoyama, K. Ito: J. Am. Chem. Soc., 2019, 141, 9655.
MINAMITANI, Emi [ C class; 6500 (B), 450 (C) ] (79)
— Ab-initio analysis of electron-phonon interaction
1. Simulating lattice thermal conductivity in semiconducting materials using high-dimensional neuralnetwork potential
E. Minamitani, M. Ogura, S. Watanabe:Appl. Phys. Express, 12 (2019) 095001
MISAWA, Masaaki [ B class; 400 (B), 0 (C) ] ()— First-principles study on the structures and electronic properties of silicates under high pressure
MISAWA, Takahiro [ E class; 19500 (B), 2750 (C) ] ()— Numerical analysis of quantum transport phenomena in topological materials
MIURA, Yoshio [ B class; 800 (B), 100 (C) ] ()— A ﬁrst-principles calculation on ﬁnite temperature eﬀects of half-metallic ferromagnets
MIZUGUCHI, Tomoko [ C class; 1000 (B), 0 (C) ] (329)— Molecular dynamics simulations of water conﬁned in carbon structures with the reactive force ﬁeld
1. Hydrogen bond analysis of conﬁned water in mesoporous silica using the reactive force ﬁeld
T. Mizuguchi, K. Hagita, S. Fujiwara and T. Yamada: Mol. Sim. 45 (2019) 1437.
2. Icosahedral order in liquid and glassy phases of cyclohexane
T. Mizuguchi, S. Tatsumi and S. Fujiwara: Mol. Sim. in press.
MIZUKAMI, Wataru [ C class; 2500 (B), 150 (C) ] (134)— Exploration of surface reactions on model real catalyst II
1. Orbital optimized unitary coupled cluster theory for quantum computer
W. Mizukami, K. Mitarai, Y.O. Nakagawa, T. Yamamoto, T. Yan, Y.y. Ohnishi: arXiv:1910:11526(2019)MOMIDA, Hiroyoshi [ C class; 4000 (B), 650 (C) ] (106)— Electrode properties of novel lithium-ion secondary battery materials: First-principles calculations
1. First-Principles Study of Na-Ion Battery Performance and Reaction Mechanism of Tin Sulﬁde as
Negative ElectrodeH. Kotaka, H. Momida, A. Kitajou, S. Okada and T. Oguchi: Chem. Rec. 19, 811 (2019).
2. Spectral Dependence of the Third-Order Optical Susceptibility of Au Nanostructures: Experiments and First-Principles Calculations
B. Zhang, R. Sato, H. Momida, T. Ohno, M. Chundak, M. Naito, M. Yoshitake and Y. Takeda:
Phys. Rev. B 100, 035446 (2019).
3. Amorphous xNaF-FeSO4 Systems (1 ≤ x ≤ 2) with Excellent Cathode Properties for Sodium-Ion
Batteries
A. Kitajou, H. Momida, T. Yamashita, T. Oguchi and S. Okada: ACS Appl. Energy Mater. 2,5968 (2019).
4. First-Principles Study of X-Ray Absorption Spectra in NaFeSO4 F for Exploring Na-Ion Battery
Reactions408

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.

H. Momida, A. Kitajou, S. Okada and T. Oguchi: J. Phys. Soc. Jpn. 88, 124709 (2019).
Signiﬁcant Role of Oxygen Redox Reaction with O2 -Release in Li-Excess Cation-Disordered RockSalt Cathodes Li2+2x Mn1−x Ti1−x O4 : First-Principles Calculations
M. Hamaguchi, H. Momida and T. Oguchi: Electrochim. Acta 330, 135286 (2020).

MORIKAWA, Yoshitada [ C class; 5000 (B), 750 (C) ] (95)
— First-principles Theoretical Study of Chemical Reactions in Heterogeneous Catalysts
1. Van der Waals Density Functional Study of Formic Acid Adsorption and Decomposition on
Cu(111)S. E. M. Putra, F. Muttaqien, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa: J. Chem.
Phys. 150 (2019) 154707.
2. Vibration-driven reaction of CO2 on Cu surfaces via EleyRideal-type mechanism
J. Quan, F. Muttaqien, T. Kondo, T. Kozarashi, T. Mogi, T. Imabayashi, Y. Hamamoto, K.
Inagaki, I. Hamada, Y. Morikawa, and J. Nakamura: Nature Chem. 11 (2019) 722.
3. Development of Co supported on Co‐ Al spinel catalysts from exsolution of amorphous Co‐ Aloxides for carbon dioxide reforming of methane
Y. J. Wong, M. K. Koh, N. F. Khairudin, S. Ichikawa, Y. Morikawa, and A. R. Mohamed: Chem.
Cat. Chem. 11 (2019) 5593.
4. First-principles theoretical study on carrier doping eﬀects induced by Zn vacancies in Mn-dopedin ZnSnAs2
H. Kizaki and Y. Morikawa: Jpn. J. Appl. Phys. 58 (2019) 110601.
5. Analyses of three-dimensional atomic arrangements of impurities doped in Si relating to electricalactivity by spectro-photoelectron holography
K. Tsutsui and Y. Morikawa: Jpn. J. Appl. Phys. 59 (2020) 010503.
6. Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study
T. N. Pham, Y. Hamamoto, K. Inagaki, D. N. Son, I. Hamada, and Y. Morikawa: J. Phys. Chem.
C 124 (2020) 2968.
7. Atomic and Molecular Adsorption on Single Platinum Atom at the Graphene Edge: A Density
Functional Theory Study
S. A. Wella, Y. Hamamoto, F. Iskandar, Suprijadi, Y. Morikawa, and I. Hamada: J. Chem. Phys.
152 (2020) 104707.
MORITA, Satoshi [ B class; 800 (B), 100 (C) ] (25)
— Improvement of higher-order tensor renormalization group method and its applications
MOTOME, Yukitoshi [ C class; 13500 (B), 1900 (C) ] (202)— Theoretical study of novel quantum properties induced by strong spin-orbit coupling— Theoretical study of quantum properties induced by spin-orbit coupling and electron correlation
1. Magnetic Vortex Induced by Nonmagnetic Impurity in Ferromagnets: Magnetic Multipole andToroidal around the Vacancy
S. Hayami, H. Kusunose, and Y. Motome, J. Phys. Soc. Jpn. 88, 063702 (2019).
2. Antiferromagnetic Kitaev interaction in f-electron based honeycomb magnets
S.-H. Jang, R. Sano, Y. Kato, and Y. Motome, Phys. Rev. B 99, 241106(R) (2019).
3. Nonequilibrium Majorana dynamics by quenching a magnetic ﬁeld in Kitaev spin liquids
J. Nasu and Y. Motome, Phys. Rev. Research 1, 033007 (2019).
4. Hunting Majorana Fermions in Kitaev Magnets
Y. Motome and J. Nasu, J. Phys. Soc. Jpn. 89, 012002 (2020).
5. Chiral spin liquids with crystalline Z2 gauge order in a three-dimensional Kitaev model
P. A. Mishchenko, Y. Kato, K. O’Brien, T. A. Bojesen, T. Eschmann, M. Hermanns, S. Trebst,
and Y. Motome, Phys. Rev. B 101, 045118 (2020).
6. The range of non-Kitaev terms and fractional particles in α-RuCl3
Y. Wang, G. B. Osterhoudt, Y. Tian, P. Lampen-Kelley, A. Banerjee, T. Goldstein, J. Yan, J.
Knolle, H. Ji, J. Cava, J. Nasu, Y. Motome, S. Nagler, D. Mandrus, and K. S. Burch, npj Quant.
Mat. 5, 14 (2020).
7. Majorana-magnon crossover by a magnetic ﬁeld in the Kitaev model: Continuous-time quantum409

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8.
9.

Monte Carlo study
J. Yoshitake, J. Nasu, Y. Kato, and Y. Motome, Phys. Rev. B 101, 100408(R) (2020).
Antiferromagnetic Kitaev interactions in polar spin-orbit Mott insulators
Y. Sugita, Y. Kato, and Y. Motome, Phys. Rev. B 101, 100410(R) (2020).
Spin-current diode with a monoaxial chiral magnet
S.-H. Jang, R. Sano, Y. Kato, and Y. Motome, preprint (arXiv:1912.03422), submitted to Phys.
Rev. Materials

MURAGUCHI, Masakazu [ B class; 600 (B), 80 (C) ] (185)— Study on carrier dynamics in nano scale semiconductor devices with machine learning
MURAI, Naoki [ B class; 900 (B), 100 (C) ] (327)— Lattice dynamics investigation of a charge-density-wave phase in transition metal chalcogenides
MURASHIMA, Takahiro [ E class; 8500 (B), 2100 (C) ] (250)— Multiscale analysis of polymeric ﬂuids and solids
1. Coupling Finite Element Method with Large Scale Atomic/Molecular Massively Parallel Simulator(LAMMPS) for Hierarchical Multiscale Simulations
T. Murashima, S. Urata, S. Li: Euro. Phys. J. B 92 (2019) 211.
2. ミクロスケールとマクロスケールのシミュレーション連成による高分子材料系のマルチスケールシ
ミュレーション
村島隆浩: CICSJ Bulletin (日本化学情報化学部会誌) 37 (2019) 87.
3. Multiscale Modeling of Plasticity in Amorphous & Polymeric Materials
S. Li, S. Urata, T. Murashima: IACM Express. 46 (2020) 10.
NADA, Hiroki [ C class; 0 (B), 750 (C) ] (340)— Construction of A New Method for Analysis of Crystallization Mechanism from Amorphous Precursor
Using Molecular Dynamics Simulation Method and Unsupervised Machine Learning
1. Shock Growth of Ice Crystals Near Equilibrium Melting Pressure Under Dynamic Compression
Y.-J. Kim, Y.-H. Lee, S. Lee, H. Nada and G. W. Lee: Proc. Natl. Acad. Sci. U.S.A., 116 (2019)8679.
2. Anisotropy in Stable Conformations of Hydroxylate Ions Between the 001 and 110 Planes of TiO2
Rutile Crystals for Glycolate, Lactate, and 2-Hydroxybutyrate Ions Studied by Metadynamics
MethodH. Nada, M. Kobayashi and M. Kakihana: ACS Omega, 4 (2019) 11014.
3. Transport Mechanisms of Water Molecules and Ions in Sub-Nano Channels of Nanostructured
Water Treatment Liquid-Crystalline Membranes: A Molecular Dynamics Simulation Study
H. Nada, T. Sakamoto, M. Henmi, T. Ogawa, M. Kimura and T. Kato: Environ. Sci.: Water Res.
& Technol., 6 (2020) 604.
4. Pathways for the Formation of Ice Polymorphs from Water Predicted by a Metadynamics Method
H. Nada: Sci. Rep., 10 (2020) 4708.
NAKAGAWA, Naoko [ C class; 3500 (B), 600 (C) ] (286)— Macroscopic properties characterized by an extended thermodynamic functions to nonequilibrium
1. Global thermodynamics for heat conduction systems
N. Nakagawa and S.-i. Sasa: J. Stat. Phys. 177 (2019) 825.
2. Multiplicative Langevin Equation to Reproduce Long-time Properties of Nonequilibrium Brownian
MotionAtsumasa Seya, Tatsuya Aoyagi, Masato Itami, Yohei Nakayama and Naoko Nakagawa: J. Stat.
Mech. 2020 (2020) 013201
NAKAHARA, Akio [ B class; 700 (B), 90 (C) ] (337)— Transition in the memory eﬀect of paste

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NAKAMURA, Kazuma [ C,D class; 8500 (B), 0 (C) ] (66, 68)— Ab initio calculation for thermodynamic phase diagram— Ab initio calculations for Sr2IrO4 and Ca5Ir3O12— Ab initio phonon calculation for Ca5Ir3O12
1. GW calculation of plasmon excitations in the quasi-one-dimensional organic compound (TMTSF)2PF6
Kazuma Nakamura, Shiro Sakai, Ryotaro Arita, and Kazuhiko Kuroki: Physical Review B 88
(2013) 125128.
2. Eﬀect of Electron-Phonon Interactions on Orbital Fluctuations in Iron-Based Superconductors
Yusuke Nomura, Kazuma Nakamura, and Ryotaro Arita: Phys. Rev. Lett. 112 (2014) 027002.
3. Ab initio GW plus cumulant calculation for isolated band systems: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide
Kazuma Nakamura, Yoshiro Nohara, Yoshihide Yoshimoto, and Yusuke Nomura: Phys. Rev. B
93 (2016) 085124.
4. Large enhancement of superconducting transition temperature in single-element superconducting
rhenium by shear strain
M. Mito, H. Matsui, K. Tsuruta, T. Yamaguchi, K. Nakamura, H. Deguchi, N. Shirakawa, H.
Adachi, T. Yamasaki, H. Iwaoka, Y. Ikoma, and Z. Horita: Scientiﬁc reports 6, (2016) 36337.
5. Uniaxial strain eﬀects on superconducting transition in Re-doped Hg-1223 cuprate superconductors
M. Mito, K. Ogata, H. Goto, K. Tsuruta, K. Nakamura, H. Deguchi, T. Horide, K. Matsumoto,T. Tajiri, H. Hara, T. Ozaki, H. Takeya, and Y. Takano: Phys. Rev. B 95, (2017) 064503.
6. Nonlinear Conductivity of Geometrically Frustrated Iridate Ca5Ir3O12
K. Matsuhira, K. Nakamura, Y. Yasukuni, Y. Yoshimoto, D. Hirai, Z. Hiroi: J. Phys. Soc. Jpn.
87, (2018) 013703.
7. Hydrostatic pressure eﬀects on superconducting transition of nanostructured niobium highly
strained by high-pressure torsion
M. Mito, Y. Kitamura, T. Tajiri, K. Nakamura, R. Shiraishi, K. Ogata, H. Deguchi, T. Yamaguchi,
N. Takeshita, T. Nishizaki, K. Edalati, Z. Horita: J. Appl. Phys. 125, (2019) 125901.
8. Hydrostatic Compression Eﬀects on Fifth-Group Element Superconductors V, Nb, and Ta Subjected to High-Pressure Torsion
M. Mito, S. Shigeoka, H. Kondo, N. Noumi, Y. Kitamura, K. Irie, K. Nakamura, S. Takagi, H.
Deguchi, T. Tajiri, M. Ishizuka, T. Nishizaki, K. Edalati, Z. Horita: Mater. Trans. (Overview),
60, (2019) 1472-1483.
9. Anisotropic compression eﬀects on nanocrystalline crystals of nickel oxide
M. Mito, T. Tajiri, S. Saisho, H. Deguch, A. Kohno, K. Nakamura: Journal of Magnetism andMagnetic Materials 489, (2019) 165407.
10. Harmonic voltage response to AC current in the nonlinear conductivity of iridium oxide Ca5Ir3O12
H. Hanate, K. Nakamura, K. Matsuhira: J. Magn. Magn. Mater. 498, (2020) 166203.
11. Formation of a two-dimensional single-component correlated electron system and band engineeringin the nickelate superconductor NdNiO2
Y. Nomura, M. Hirayama, T. Tadano, Y. Yoshimoto, K. Nakamura, R. Arita: Phys. Rev. B 100,
(2019) 205138(1-11). [Editors’ Suggestion]
12. Raman Scattering Investigation of Structural Transition in Ca5Ir3O12
T. Hasegawa, W. Yoshida, K. Nakamura, N. Ogita, K. Matsuhira: J. Phys. Soc. Jpn 89 (2020)
054602/1-11.
13. Study of Phonon Dispersion of Iridium Oxide Ca5Ir3O12 with Strong Spin?Orbit Interaction
H. Hanate, T. Hasegawa, S. Tsutsui, K. Nakamura, Y. Yoshimoto, N. Kishigami, S. Haneta, K.
Matsuhira1: J. Phys. Soc. Jpn 89 (2020) 053601/1-5.
NAKANO, Hiroki [ C class; 4000 (B), 1050 (C) ] (268)— Numerical study on low-energy states of quantum spin systems
1. Haldane Gaps of Large-S Heisenberg Antiferromagnetic Chains and Asymptotic Behavior
H. Nakano, N. Todoroki, and T. Sakai: J. Phys. Soc. Jpn. 88 (2019) 114702.
2. From kagome strip to kagome lattice: Realizations of frustrated S = 1/2 antiferromagnets in
Ti(III) ﬂuorides

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3.

H. O. Jeschke, H. Nakano, and T. Sakai: Phys. Rev. B 99 (2019) 140410(R).
Two magnetization plateaus in the kagome ﬂuoride Cs2 LiTi3 F12
R. Shirakami, H. Ueda, H. O. Jeschke, H. Nakano, S. Kobayashi , A. Matsuo, T. Sakai, N.
Katayama, H. Sawa, K. Kindo, C. Michioka, and K. Yoshimura: Phys. Rev. B 100 (2019)174401.

NAKAYAMA, Takashi [ C class; 5000 (B), 800 (C) ] (92)
— First-principles study on physics of gap-state control at metal/semiconductor interfaces
1. Eﬀect of electric ﬁeld on formation energies of point defects around metal/SiC and metal/GaN
interfaces: First-principles study
R. Nagasawa, T. Nakayama: Jpn. J. Appl. Phys. 58 (2019) 091006.
2. Origin of Fermi-level depinning at TiN/Ge(001) interfaces: ﬁrst-principles study
T. Nishimoto, T. Nakayama: Jpn. J. Appl. Phys. 58 (2019) 061007.
3. Origin of Fermi-level depinning at metal/Ge interfaces: ﬁrst-principles study on eﬀect of segregation
T. Nishimoto, T. Nakayama: Jpn. J. Appl. Phys. 58 (2019) SIIB11.
4. Resonance-enhanced tunneling current through Si-p/n junction with additional dopants; theoretical study
S. Cho, S. Iizuka, T. Nakayama: Jpn. J. Appl. Phys. 58 (2019) 061004.
5. Theoretical studies on the switching mechanism of VMCO memories
T. Nakanishi, K. Chokawa, M. Araidai, T. Nakayama, K. Shiraishi: Microelectronic Engineering
215 (2019) 110997.
NASU, Joji [ C class; 3500 (B), 1500 (C) ] (226)— Magnetic state of Kitaev spin liquid under time-dependent ﬁeld
— Time evolution by magnetic-ﬁeld quench in Kitaev spin liquid
1. Low temperature properties in the Bilayer Kitaev model
H. Tomishige, J. Nasu, A. Koga: Phys. Rev. B 99, 174424 (2019).
2. Ferromagnetic instability for the single-band Hubbard model in the strong-coupling regime
Y. Kamogawa, J. Nasu, and A. Koga: Phys. Rev. B 99, 235107 (2019).
3. Residual Entropy and Spin Fractionalizations in the Mixed-Spin Kitaev Model
A. Koga and J. Nasu: Phys. Rev. B 100, 100404(R) (2019).
4. Nonequilibrium Majorana Dynamics by Quenching a Magnetic Field in Kitaev Spin Liquids
J. Nasu, and Y. Motome: Phys. Rev. Research 1, 033007 (2019).
5. Hunting Majorana Fermions in Kitaev Magnets
Y. Motome and J. Nasu: J. Phys. Soc. Jpn. 89, 012002 (2020).
6. Two-step gap opening across the quantum critical point in the Kitaev honeycomb magnet α-RuCl3
Y. Nagai, T. Jinno, Y. Yoshitake, J. Nasu, Y. Motome, M. Itoh, and Y. Shimizu: Phys. Rev. B
101, 020414(R) (2020).
7. Spin Transport in the Quantum Spin Liquid State in the S = 1 Kitaev Model: Role of the
Fractionalized Quasiparticles
A. Koga, T. Minakawa, Y. Murakami, and J. Nasu: J. Phys. Soc. Jpn. 89, 033701 (2020).
8. The range of non-Kitaev terms and fractional particles in α-RuCl3
Y. Wang, G. B. Osterhoudt, Y. Tian, P. Lampen-Kelley, A. Banerjee, T. Goldstein, J. Yan, J.
Knolle, H. Ji, R. J. Cava, J. Nasu, Y. Motome, S. Nagler, D. Mandrus, and K. S. Burch: npj
Quantum Materials 5, 14 (2020).
9. Majorana-Magnon Crossover by a Magnetic Field in the Kitaev Model: Continuous-Time Quantum Monte Carlo Study
J. Yoshitake, J. Nasu, Y. Kato, and Y. Motome: Phys. Rev. B 101, 100408(R) (2020).
NISHIDATE, Kazume [ C class; 3000 (B), 0 (C) ] (131)— Computational physics and chemistry approach to develop the artiﬁcial photosynthesis and fuel cell
catalysts
1. Electronic Properties and Crystal Structures of Double-Perovskites, Ba2 BiIII BiV O6 , Ba2 PrBiO6 ,and Ba2 PrSbO6 : First-principles study

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K. Nishidate et al.: submitted.
NISHIGUCHI, Kazutaka [ B class; 700 (B), 0 (C) ] (342)— Theoretical study for superconductivity in superstructured strongly correlated materials with twoparticle self-consistent approach
1. Possible Superconductivity Induced by a Large Spin-Orbit Coupling in Carrier Doped Iridium
Oxide Insulators: A Weak Coupling Approach
Kazutaka Nishiguchi, Tomonori Shirakawa, Hiroshi Watanabe, Ryotaro Arita, and Seiji Yunoki:
J. Phys. Soc. Jpn. 88 (2019) 094701
NISHINO, Masamichi [ B class; 700 (B), 90 (C) ] (336)— Elucidation of coercivity mechanism by statistical physical approaches
1. Nontrivial temperature dependence of ferromagnetic resonance frequency for spin reorientationtransitions
M. Nishino, and S. Miyashita: Phys. Rev. B 100 (2019) 020403(R).
2. Multistep spin-crossover transitions induced by the interplay between short- and long-range interactions with frustration on a triangular lattice
M. Nishino, C. Enachescu, and S. Miyashita:Phys. Rev. B 100 (2019) 134414
3. Anisotropy-temperature phase diagram for the two-dimensional dipolar Heisenberg model withand without magnetic ﬁeld
H. Komatsu, Y. Nonomura, and M. Nishino: Phys. Rev. B 100, (2019) 094407
NOGUCHI, Hiroshi [ C class; 11000 (B), 1800 (C) ] (243)— structure formation of biomembrane
1. Shape transition from elliptical to cylindrical membrane tubes induced by chiral crescent-shaped
protein rods
H. Noguchi: Sci. Rep. 9, 11721 (2019).
2. Cup-to-vesicle transition of a ﬂuid membrane with spontaneous curvature
H. Noguchi: J. Chem. Phys. 51, 094903 (2019).
3. Detachment of ﬂuid membrane from substrate and vesiculation
H. Noguchi: Soft Matter 15, 8741 (2019).
4. Curvature induction and sensing of the F-BAR protein Pacsin1 on lipid membranes via molecular
dynamics simulations
M. I. Mahmood, H. Noguchi, and K. Okazaki: Sci. Rep. 9, 14557 (2019).
5. Eﬀects of Cavitation on Karman Vortex Behind Circular-Cylinder Arrays: A Molecular Dynamics
Study
Y. Asano, H. Watanabe, and H. Noguchi: J. Chem. Phys. 152, 034501 (2020).
6. 分子動力学計算による複雑流体中のカルマン渦の解析
浅野 優太, 渡辺 宙志, 野口 博司: 分子シミュレーション研究会会誌 アンサンブル 22, 157 (2020).
NOGUCHI, Yoshifumi [ C class; 3500 (B), 600 (C) ] (112)— GW method without GPP model
1. Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent
Y. Noguchi, M. Hiyama, M. Shiga, H. Akiyama, and O. Sugino: J. Chem. Theory Compt., 15(2019) 5474.
NOMURA, Yusuke [ C class; 9500 (B), 1600 (C) ] (207, 209)
— Study on frustrated magnetism using machine learning— Study on metal-insulator transition in nickel oxides
1. Strong-coupling formula for momentum-dependent susceptibilities in dynamical mean-ﬁeld theory
Junya Otsuki, Kazuyoshi Yoshimi, Hiroshi Shinaoka, and Yusuke Nomura: Phys. Rev. B 99
(2019) 165134.
2. Ab initio derivation of an eﬀective Hamiltonian for the La2CuO4/La1.55Sr0.45CuO4 heterostructure
Terumasa Tadano, Yusuke Nomura, and Masatoshi Imada: Phys. Rev. B 99 (2019) 155148.

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3.

4.
5.

Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2Yusuke Nomura, Motoaki Hirayama, Terumasa Tadano, Yoshihide Yoshimoto, Kazuma Nakamura, and Ryotaro Arita: Phys. Rev. B 100 (2019) 205138.
Wannier90 as a community code: new features and applications
Giovanni Pizzi et. al.: J. Phys.: Condens. Matter 32 (2020) 165902.
Materials design of dynamically stable d9 layered nickelates
Motoaki Hirayama, Terumasa Tadano, Yusuke Nomura, and Ryotaro Arita: Phys. Rev. B 101(2020) 075107.

NONOMURA, Yoshihiko [ B,C class; 2700 (B), 490 (C) ] (288, 289)
— Generalization of temperature scaling in early-time nonequilibrium relaxation— Uniﬁed understanding of early-time nonequilibrium relaxation in Monte Carlo simulations
NOZAWA, Kazuki [ C class; 1000 (B), 100 (C) ] (162)— Atomic and electronic structures of intermetallic compound catalysts
OBATA, Masao [ B,C class; 1800 (B), 100 (C) ] (145)— Analysis on atomic and magnetic structure in magnetic molecular complex crystal and interface andinvestigation of external electric and magnetic ﬁeld eﬀect
1. Noncollinear magnetic structure with spin-dependent van der Waals density functional approach:β-phase solid oxygen
M. Christivana, M. Obata, and T. Oda: J. Phys. Soc. Jpn. 88 (2019) 104601
2. Density Functional Approach under External Magnetic Field
A. R. Rio, I. Pardede,A. M. Gani, M. Christivana, M. Obata, T. Oda: J. Phys. Soc. Jpn. 89,(2020) 035002
ODA, Tatsuki [ E class; 25500 (B), 2650 (C) ] (47)
— Analyses on electronic structure and magnetic property in high-performance spintronics and magnetic
materials
1. Noncollinear magnetic structure with spin-dependent van der Waals density functional approach:β-phase solid oxygen
Mega Christivana, Masao Obata, and Tatsuki Oda: Journal of the Physical Society of Japan, 88(2019) 104601.
2. Large nonvolatile control of interfacial magnetic anisotropy in CoPt by a ferroelectric ZnO-basedtunneling barrier
Muftah Al-Mahdawi, Mohamed Belmoubarik, Masao Obata, Daiki Yoshikawa, Hideyuki Sato,
Tomohiro Nozaki, Tatsuki Oda, Masashi Sahashi: Phys. Rev. B,100 (2019) 054423.
3. Anatomy of large perpendicular magnetic anisotropy in free-standing Co/Ni (111) multilayer,
Journal of Magnetism and Magnetic Materials
Indra Pardede, Daiki Yoshikawa, Tomosato Kanagawa, Nurul Ikhsan, Itsuki Murata, Masao
Obata, Tatsuki Oda: Journal of Magnetism and Magnetic Materials 500(2020)166357.
4. Density functional approach under external magnetic ﬁeld
Afrioni Roma Rio, Indra Pardede, Achmad Maulana Gani, Mega Christivana, Masao Obata, andTatsuki Oda: Journal of the Physical Society of Japan, 89,(2020) 035002.
5. Finite electric-ﬁeld approach to evaluate the vertex correction for the screened Coulomb interactionin the quasiparticle self-consistent GW method
Hirofumi Sakakibara, Takao Kotani, Masao Obata, and Tatsuki Oda: submitted to PhysicalReview B.
OHGOE, Takahiro [ C class; 4500 (B), 700 (C) ] (225)— Development and applications of continuous-time quantum Monte Carlo method in the thermodynamic
limit

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OHMURA, Satoshi [ B,C class; 3200 (B), 0 (C) ] (122, 123)
— Ab initio molecular dynamics study of stability of artiﬁcial retina molecule— Ab initio molecular dynamics study of structural properties and immiscibility in liquid Fe-Si-O mixtures under high pressure
1. Selective Reduction Mechanism of Graphene Oxide Driven by the Photon Mode versus the Thermal Mode
M. Hada, K. Miyata, S. Ohmura, Y. Arashida, K. Ichiyanagi, I. Katayama, T. Suzuki, W. Chen,
S. Mizote, T. Sawa, T. Yokoya, T. Seki, J. Matsuo, T. Tokunaga, C. Itoh, K. Tsuruta, R. Fukaya,
S. Nozawa, S. Adachi, J. Takeda, K. Onda, S. Koshihara, Y. Hayashi, Y. Nishina: ACS NANO.
13 2019) 10103.
2. 共有結合にとらわれた原子が液体中でどのように動くのか――共有結合性液体の高圧物性
大村訓史, 下條冬樹, 土屋卓久: 日本物理学会誌, 74 (2019) 621.
3. Structures of liquid iron-light-element mixtures under high pressure
S. Ohmura, T. Tsuchiya, and F. Shimojo: Physica Status Solidi B. in press
OHNISHI, Masato [ C class; 4500 (B), 700 (C) ] (98)
— Analysis of Thermoelectric Properties of Clathrate Compounds with Ab Initio Calculations
1. Enhancing thermal boundary conductance of graphite- metal interface by triazine-based molecularbonding
Aun Ota, Masato Ohnishi, Hisayoshi Oshima, Hisayoshi, Takuma Shiga, Takashi Kodama, Junichiro Shiomi :ACS Applied Materials & Interfaces, 11, 37295-37301 (2019).
2. Spectral control of thermal boundary conductance between copper and carbon crystals by selfassembled monolayers
Shih-Wei Hung, Shiqian Hu, Junichiro Shiomi: ACS Applied Electronic Materials, 1, 2594-2601(2019).
3. Disorder Limits the Coherent Phonon Transport in Two- Dimensional Phononic Crystal Structure
Shiqian Hu, Zhongwei Zhang, Pengfei Jiang, Weijun Ren, Cuiqian Yu, Junichiro Shiomi, Jie Chen:
Nanoscale, 11, 11839-11846 (2019).
OHSAWA, Kazuhito [ C class; 1000 (B), 0 (C) ] (165)— Study of interaction between radiation damage and interstitial atom
OHTO, Tatsuhiko [ C class; 9500 (B), 0 (C) ] (60, 61)— First-principles molecular dynamics simulation of electron-doped graphene/water interfaces— First-principles molecular dynamics simulation of the water/air interface using hybrid functionals
1. Hydrogen-Bonds and Molecular Orientations of Supramolecular Structure between Barbituric
Acid and Melamine Derivative at the Air/Water Interface Revealed by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy
Masanari Okuno, Shuhei Yamada, Tatsuhiko Ohto, Hirokazu Tada, Waka Nakanishi, Katsuhiko
Ariga, and Taka-aki Ishibashi: J. Phys. Chem. Lett. 11, 2422 (2020).
2. Mechanical switching of current-voltage characteristics in spiropyran single-molecule junctions
Takashi Tamaki, Keigo Minode, Yuichi Numai, Tatsuhiko Ohto, Ryo Yamada, Hiroshi Masai,
Hirokazu Tada, and Jun Terao: Nanoscale, in press.
3. Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency
Generation
Fujie Tang, Tatsuhiko Ohto, Shumei Sun, Jeremy Rouxel, Sho Imoto, Ellen H. G. Backus, Shaul
Mukamel, Mischa Bonn, and Yuki Nagata: Chem. Rev. in press.
4. Eﬀect of Graphene Encapsulation of NiMo Alloys on Oxygen Evolution Reaction
Samuel Jeong, Kailong Hu, Tatsuhiko Ohto, Yuki Nagata, Hideki Masuda, Jun-ichi Fujita, andYoshikazu Ito: ACS Catal. 10, 792 (2020).
5. Three Sites Molecular Orbital Controlled Single-Molecule Rectiﬁer based on Perpendicularly
Linked Porphyrin-Imide Dyads
Murni Handayani, Hirofumi Tanaka, Shinichi Katayose, Tatsuhiko Ohto, Zhijin Chen, Ryo Yamada, Hirokazu Tada, and Takuji Ogawa: Nanoscale, 11, 22724 (2019).
6. Eﬀects of cis-trans Conformation Between Thiophene Rings on Conductance of Oligothiophenes

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Tatsuhiko Ohto, Takuya Inoue, Helen Stewart, Yuichi Numai, Yoshio Aso, Yutaka Ie, Ryo Yamada,and Hirokazu Tada: J. Phys. Chem. Lett. 10, 5292 (2019).
7. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of theWater-Air Interface
Tatsuhiko Ohto, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D.
Kuhne, Yasuteru Shigeta, Mischa Bonn, Xifan Wu, and Yuki Nagata: J. Phys. Chem. Lett. 10,4914 (2019).
8. Impact of intermolecular vibrational coupling eﬀects on the sum-frequency generation spectra of
the water/air interface
Naveen Kumar Kaliannan, Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, TatsuhikoOhto, Yuki Nagata, and Thomas D. Kuhne: Mol. Phys. in press.
9. Highly Planar and Completely Insulated Oligothiophenes: Eﬀects of π-Conjugation on Hopping
Charge Transport
Yutaka Ie, Yuji Okamoto, Takuya Inoue, Saori Tone, Takuji Seo, Yasushi Honda, Shoji Tanaka,
See Kei Lee, Tatsuhiko Ohto, Ryo Yamada, Hirokazu Tada, and Yoshio Aso: J. Phys. Chem.
Lett. 10, 3197 (2019).
10. Structure and Dynamics of Water at the Water?Air Interface Using First Principles Molecular
Dynamics Simulations II: Non-Local vs Empirical van der Waals Corrections
Mayank Dodia, Tatsuhiko Ohto, Sho Imoto, and Yuki Nagata: J. Chem. Theory Comput. 15,3836 (2019).
11. Chemical dopants on edge of holey graphene accelerate electrochemical hydrogen evolution reaction
Akichika Kumatani, Chiho Miura, Hirotaka Kuramochi, Tatsuhiko Ohto, Mitsuru Wakisaka, Yuki
Nagata, Hiroki Ida, Yasufumi Takahashi, Kailong Hu, Samuel Jeong, Jun-ichi Fujita, Tomokazu
Matsue, Yoshikazu Ito: Adv. Sci. 6, 1900119 (2019).
OHTSUKI, Tomi [ C class; 4500 (B), 750 (C) ] (267)— Wave function analyses in disordered electron systems
1. Ballistic transport in disordered Dirac and Weyl semimetals
K. Kobayashi, M. Wada, T. Ohtsuki: arXiv:2003.01929
2. Drawing Phase Diagrams of Random Quantum Systems by Deep Learning the Wave Functions
T. Ohtsuki, T. Mano: Journal of the Physical Society of Japan 89, 022001 (2020)
3. Critical behavior of Anderson transitions in three-dimensional orthogonal classes with particlehole symmetries
X. Luo, B. Xu, T. Ohtsuki, R. Shindou: Physical Review B 101, 020202(R), (2020)
4. Application of Convolutional Neural Network to Quantum Percolation in Topological Insulators
T. Mano, T. Ohtsuki: Journal of the Physical Society of Japan 88, 123704 (2019)
5. Multifractality and the distribution of the Kondo temperature at the Anderson transition
K. Slevin, S. Kettemann, T. Ohtsuki: The European Physical Journal B 92, 281, (2019)
OKAMOTO, Yuko [ C,E class; 2000 (B), 0 (C) ] (353)— Study on complex systems by generalized-ensemble algorithms— Study on phase transitions of Lennard-Jones ﬂuid systems by generalized-ensemble algorithms
1. Eﬃcient simulation protocol for determining the density of states: Combination of replica-exchange
Wang-Landau method and multicanonical replica-exchange method
T. Hayashi and Y. Okamoto: Phys. Rev. E 100 (2019) 043304.
2. Analysis of liquids, gases, and supercritical ﬂuids by a two-dimensional replica-exchange Monte
Carlo method in temperature and chemical potential space
D. Matsubara and Y. Okamoto: J. Chem. Phys. 152 (2020) 194108.
OKITSU, Kouhei [ C class; 1500 (B), 0 (C) ] (307)— Study on an X-ray n-beam method to solve protein crystal structure— Study on crystal structure analysis using the X-ray multiple-beam diﬀraction theory
1. Experimentally obtained and computer-simulated X-ray asymmetric eight-beam pinhole topographs
for a silicon crystal

416

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2.

3.

K. Okitsu, Y. Imai, Y. Yoda and Y. Ueji: Acta Cryst. A75 (2019) 474-482. https://doi.org/10.1107/S205327331900
Experimentally obtained and computer-simulated X-ray non-coplanar 18-beam pinhole topographs
for a silicon crystal
K. Okitsu, Y. Imai and Y. Yoda: Acta Cryst. A75 (2019) 483-488. https://doi.org/10.1107/S2053273319002936.
X 線多波 (n 波) 動力学理論とその数値解法および放射光実験による検証 (X-ray n-beam dynamical
diﬀraction theories, numerical method to solve them and experimental veriﬁcation)
沖津康平: 日本結晶学会誌 33 (2020) K. Okitsu: J. Jpn. Soc. Synchrotron Rad. Res. 33 (2020)
61-80 [Invited].

OKUBO, Tsuyoshi [ C class; 5500 (B), 800 (C) ] (259)— Novel phases and dynamics in frustrated spin systems
1. Anisotropic Tensor Renormalization GroupD. Adachi, T. Okubo and S. Todo: arXiv:1906.02007.
2. Gapless Kitaev Spin Liquid to Classical String Gas through Tensor Networks
H.-Y. Lee, R. Kaneko, T. Okubo and N. Kawashima: Phys. Rev. Lett. 123 (2019) 087203.
3. Multiple–q states of the J1 –J2 classical honeycomb-lattice Heisenberg antiferromagnet under magnetic ﬁelds
T. Shimokawa, T. Okubo and H. Kawamura: Phys. Rev. B 100 (2019) 224404.
4. Abelian and Non-Abelian Chiral Spin Liquids in a Compact Tensor Network Representation
H.-Y. Lee, R. Kaneko, T. Okubo and N. Kawashima: Phys. Rev. B 101 (2020) 035140.
5. Magnetic-ﬁeld Induced Quantum Phases in Tensor Network Study of Kitaev Magnets
H.-Y. Lee, R. Kaneko, L.-E. Chern, T. Okubo, Y. Yamaji, N. Kawashima, and Y.-B. Kim: Nat.
Commun. 11 (2020) 1639.
OKUMURA, Hisashi [ C class; 11000 (B), 0 (C) ] (248)— Aggregation process of full-length amyloid-beta peptides studied by molecular dynamics simulations
1. Conformational change of amyloid-β 40 in associated with binding to GM1-glycan cluster
Y. Tachi, Y. Okamoto, and H. Okumura: Sci. Rep. 9 (2019) 6853 (11 pages).
2. Dynamic views of the Fc region of immunoglobulin G provided by experimental and computational
observations
S. Yanaka, R. Yogo, R. Inoue, M. Sugiyama, S. G. Itoh, H. Okumura, Y. Miyanoiri, H. Yagi, T.
Satoh, T. Yamaguchi, and K. Kato: Antibodies 8 (2019) 39 (13pages).
3. Replica sub-permutation method for molecular dynamics and Monte Carlo simulations
M. Yamauchi and H. Okumura: J. Comput. Chem. 40 (2019) 2694-2711.
4. Structural characterization of HypX responsible for CO biosynthesis in the maturation of NiFehydrogenase
N. Muraki, K. Ishii, S. Uchiyama, S. G. Itoh, H. Okumura, S. Aono: Commun. Biol. 2 (2019)385 (12 pages).
5. Molecular dynamics simulations of amyloid-β(16-22) peptide aggregation at air-water interfaces
H. Okumura and S. G. Itoh: J. Chem. Phys. 151 (2020) 095101 (12 pages).
ONISHI, Hiroaki [ C class; 2000 (B), 0 (C) ] (299)— Spin multipole dynamics and spin transport in frustrated magnets
1. Magnetic excitations and transport properties in frustrated ferromagnetic chain
H. Onishi, J. Magn. Magn. Mater. 479, 88 (2019).
ONO, Shota [ B class; 1200 (B), 170 (C) ] (313, 314)
— Femtosecond luminescence dynamics of metals— Ultrafast relaxation of inhomogeneous electron distribution around the Dirac cone in graphene
1. Ultrafast photoluminescence in metals: Theory and its application to silver
S. Ono and T. Suemoto: submitted to Phys. Rev. B
ONO, Tomoya [ C class; 8500 (B), 750 (C) ] (62)
— Development of ﬁrst-principles electronic-structure and transport calculation code RSPACE and simulations for device

417

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1.

2.
3.
4.

Highly Reproducible Formation of a Polymer Single-Molecule Junction for a Well-Deﬁned Current
Signal
T. Harashima, Y. Hasegawa, S. Kaneko, M. Kiguchi, T. Ono, and T. Nishino: Angewandte Chem.
Int. Ed. 58 (2019) 9109.
Eﬃcient calculation of self-energy matrices for electron-transport simulations
Y. Egami, S. Tsukamoto, and T. Ono: Phys. Rev. B, 100 (2019) 075413.
Graphene-based Symmetric and Non-Symmetric Magnetoresistive Junctions
A. Hashmi, K. Nakanishi, and T. Ono: J. Phys. Soc. Jpn. 89 (2019) 034708.
DFT calculation for oxidation reaction of SiC(0001)
T. Ono: Materials Science Forum, Materials Science Forum 963 (2019) 208.a

ONO, Yoshiaki [ C class; 5000 (B), 750 (C) ] (219)— First-principles and quantum many-body calculations for electronic states and superconductivity inthe multi-band systems
1. First-Principles Study and Orbital-Fluctuation Eﬀect on the Superconductivity in Tungsten Bronze
Ax WO3
Takuya Sekikawa, Rai Watabe, Jun Ishizuka, Yoshihiro Nitta, Kazuhiro Sano and Yoshiaki Ōno:JPS Conf. Proc. 30, 011043 (2020)
2. RKKY Interaction and Quadrupole Order in PrT2 Al20 (T =Ti, V) Based on Eﬀective 196 Orbital
Model Extracted from First-Principles Calculation
Yuto Iizuka, Takemi Yamada, Katsurou Hanzawa and Yoshiaki Ōno: JPS Conf. Proc. 30, 011152(2020)
3. Dynamical Mean-Field Study of Excitonic Phase in the Spinless Two-Band Hubbard Model for
Electron-Hole System
Kento Sasaki, Takemi Yamada, Kaoru Domon and Yoshiaki Ōno: JPS Conf. Proc. 30, 011070(2020)
4. FFLO Superconductivity Mediated by Excitonic Fluctuation in Semimetallic Ta2 NiSe5
Takemi Yamada, Kaoru Domon and Yoshiaki Ōno: Journal of the Physical Society of Japan 88,
064701 (2019)OSHIKAWA, Masaki [ B class; 700 (B), 0 (C) ] (180)— A data-driven investigation of topological materials based on symmetry
OSHIYAMA, Atsushi [ E class; 43500 (B), 5550 (C) ] (44)
— Mechanisms of Semiconductor Interface Formation and its Electronic Properties based on Quantum
Theory1. Microscopic Identiﬁcation of Surface Steps on SiC by Density-Functional Calculations
K. Seino and A. Oshiyama: Proc. ICSRM2019
2. Energetics of the surface step and its morphology on the 3C-SiC(111) surface clariﬁed by thedensity-functional theory
K. Seino and A. Oshiyama: Appl. Phys. Exp. 13 (2020) 015506.
3. Density-Functional Calculations for Structures and Energetics of Atomic Steps and their Implication for Surface Morphology on Si-face SiC Polar Surfaces
K. Seino and A. Oshiyama: Phys. Rev. B (2020) to be published4. A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by ﬁrst principles
molecular dynamics
K. M. Bui, M. Boero, K. Shiraishi and A. Oshiyama: Jpn. J. Appl. Phys. 59 (2020) SGGK04.
5. Computational study of oxygen stability in vicinal m(10-10)-GaN growth by MOVPE
F. Shintaku, D. Yosho, Y. Kangawa, J.-I. Iwata, A. Oshiyama, K. Shiraishi, A. Tanaka aand H.
Amano: Appl. Phys. Exp. 13 (2020) 055507.
6. Oxygen incorporation kinetics in vicinal m(10-10)-GaN growth by MOVPE
D. Yosho, F. Shintaku, Y. Inatomi, Y. Kangawa, J.-I. Iwata, A. Oshiyama, K. Shiraishi, A. Tanaka
and H. Amano: Phys. Sta. Solidi - Rapid Res. Lett. (2020) 2000142.

418

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoOTOMO, Junichiro [ C class; 1500 (B), 950 (C) ] (138)— Analysis of ion conduction in materials of proton-conducting solid electrolyte and application tocatalytic surface reaction with proton conductors
OZEKI, Yukiyasu [ C class; 8000 (B), 0 (C) ] (254)— Dynamical scaling analysis applied to studies on critical universality for topological phase transitions— Dynamical scaling analysis applied to studies on critical universality for topological phase transitions
II
1. Dynamical scaling analysis on critical universality class for fully frustrated XY models in two
dimensions
Y. Ozeki, Y. Yajima and Y. Nakamura: Phys. Rev B 101 (2020) 094437
RAEBIGER, Hannes [ C class; 6000 (B), 0 (C) ] (87)
— First principles calculation of quantum phase transitions
1. Supercomputer System at ISSP
S. Tsuneyuki: J. Phys. Soc. Jpn. 32 (1996) 41.
2. First principles methods for defects: state of the art and emerging methods
E. Ertekin and H. Raebiger: Characterisation and Control of Defects in Semiconductors, ed.
F. Tuomisto (IET, United Kingdom 2019) pp. 289–343; ISBN-10: 1-78561-655-2, ISBN-13: 9781-78561-655-6
3. Electronic mechanism for resistive Switching in metal/insulator/metal nanodevices
H. Raebiger, A. C. M. Padilha, A. R. Rocha, and G. M. Dalpian: Journal of Physics D: Applied
Physics, accepted (2020); DOI: 10.1088/1361-6463/ab7a58
4. Modulation of the optical absorption edge of ϵ- and κ-Ga2O3 due to Co impurities caused byband structure changes: Work function measurements and ﬁrst-principle calculations
K. Yamanaka, H. Raebiger, K. Mukai, and K. Shudo: Journal of Applied Physics 127 (2020)065701.
5. Carrier mediated ferromagnetism in Ga2 O3 :Cr
K. Ichihashi, H. Shinya, and H. Raebiger: Applied Physics Express 13 (2020) 021002.
SAITO, Mineo [ C class; 7500 (B), 0 (C) ] (75)
— First-principles study for widening the potential of spin-polarized positron experiments
1. First-principles calculation of anomalous muonium in silicon: origin of the negative Fermi contact
interaction constantMuhamad Nasruddin Manaf, Susumu Minami, Fumiyuki Ishii and Mineo Saito: J. J. Appl. Phys.
58 (2019) 081008.
SAKAGUCHI, Norihito [ C class; 7000 (B), 0 (C) ] (78)
— Reduction of Rare Metals in Fuel Cell Catalysts and Hydrogen Permeable Membrane
1. グラフェン上での金属原子吸着状態の理論的研究
長谷川瞬，國貞雄治，坂口紀史: 表面と真空 62 (2019) 344.
2. Extraordinarily Large Kinetic Isotope Eﬀect on Alkene Hydrogenation over Rh-based Intermetallic
Compounds
S. Furukawa, P. Yi, Y. Kunisada, K. Shimizu: Science and Technology of Advanced Materials 20(2019) 805.
3. Co-appearance of superconductivity and ferromagnetism in a Ca2 RuO4 nanoﬁlm crystal
SH. Nobukane, K. Yanagihara, Y. Kunisada, Y. Ogasawara, K. Nomura, Y. Asano, S. Tanda:
Scientiﬁc Reports 10 (2020) 3462.
SAKAI, Toru [ C class; 9500 (B), 1600 (C) ] (245, 247)
— Numerical Diagonalization Study on Spin Nematic Phase of Low-Dimensional Systems— Topological Magnetization Plateau of Quantum Antiferromagnetic Spin Chain with Anisotropies
1. Analysis of Rashba Eﬀect on Au(111) Model Surface
M. Fujiwara, N. Shima, K. Makoshi and T. Sakai: J. Phys. Soc. Jpn. 88 (2019), 034604.
2. From kagome strip to kagome lattice: Realizations of frustrated S=1/2 antiferromagnets in Ti(III)419

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ﬂuoridesH. O. Jeschke, H. Nakano and T. Sakai: Phys. Rev. B 99 (2019) 140410(R).
3. Magnetization plateau of the S=2 antiferromagnetic Heisenberg chain with anisotropies
T. Sakai, K. Okamoto and T. Tonegawa: Phys. Rev. B 100 (2019) 054407.
4. Two magnetization plateaus in the kagome ﬂuoride Ce2 LiTi3 F12
R. Shirakami, H. Ueda, H. O. Jeschke, H. Nakano, S. Kobayashi, A. Matsuo, T. Sakai, N.
Katayama, H. Sawa, K. Kindo, C. Michioka and K. Yoshimura: Phys. Rev. B 100 (2019)174401.
5. Properties of the H-T phase diagram of the 3-K phase in eutectic Sr2RuO4-Ru: Evidence forchiral superconductivity
H. Kaneyasu, Y. Enokida, T. Nomura, Y. Hasegawa, T. Sakai and M. Sigrist: Phys. Rev. B 100(2019) 21451.
6. Spin Nematic Phase of the Quantum Spin Nanotube
T. Sakai: JPS Conference Proceedings 29 (2020) 014004.
7. Field-Induced Spin Nematic Phase in the S=1 Anisotropic Spin Ladder
R. Yamanokuchi, K. Okamoto and T. Sakai: Proceedings of 2018 16th International Conference
on Megagauss Magnetic Field Generation and Related Topics (MEGAGAUSS) (2019) 8722674.
8. Haldane Gaps of Large-S Heisenberg Antiferromagnetic Chains and Asymptotic Behavior
H. Nakano, N. Todoroki and T. Sakai: J. Phys. Soc. Jpn. 88 (2019) 114702.
9. Spin Nematic Liquids of the S = 1 Spin Ladder in Magnetic Field
T. Sakai and K. Okamoto: JPS Conference Proceedings 30 (2020) 011083.
10. Ground-State Phase Diagram of an Anisotropic S = 1 Ferromagnetic-Antiferromagnetic BondAlternating Chain
K. Okamoto, T. Tonegawa, M. Kaburagi and T. Sakai: JPS Conference Proceedings 30 (2020)
011024.
11. Quantum Phase Transition of the Twisted Spin Tube
Y. Tachibana, Y. Ueno, T. Zenda, K. Okamoto and T. Sakai: JPS Conference Proceedings 30(2020) 011082.
12. Quantum Phase Transitions of the Distorted Diamond Spin Chain
T. Zenda, Y. Tachibana, Y. Ueno, K. Okamoto and T. Sakai: JPS Conference Proceedings 30(2020) 011084.
13. Magnetization Plateau of the Distorted Diamond Spin Chain
Y. Ueno, T. Zenda, Y. Tachibana, K. Okamoto and T. Sakai: JPS Conference Proceedings 30(2020) 011085.
14. Features of Chirality Generated by Paramagnetic Coupling to Magnetic Fields in the 3K-Phaseof Sr2 RuO4
H. Kaneyasu, Y. Enokida, T. Nomura, Y. Hasegawa, T. Sakai and M. Sigrist: JPS Conference
Proceedings 30 (2020) 011039.
SAKAKIBARA, Hirofumi [ B class; 800 (B), 0 (C) ] (171)— Developments of a derivation method of a low-energy models in ﬁrst-principles
1. Model-mapped random phase approximation to evaluate superconductivity in the ﬂuctuationexchange approximation from ﬁrst principles
H. Sakakibara, T. Kotani: Phys. Rev. B 99, 195141(2019).
2. Finite electric-ﬁeld approach to evaluate the vertex correction for the screened Coulomb interactionin the quasiparticle self-consistent GW method
H. Sakakibara, T. Kotani, M. Obata, T. Oda: Phy. Rev. B (2020) in press.
SAKURAGI, Shunsuke [ C class; 1000 (B), 0 (C) ] (163)— Controlling of magnetism in Pd(100) ultrathin ﬁlms by modiﬁcation of quantum-well states via adsorption of transition metals
1. Switching of magnetism via modifying phase shift of quantum-well states by tailoring the interface
electronic structure
S. Sakuragi, H. Kageshima, and T. Sato: Phys. Rev. B 101 (2020) 014410.

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SASAKI, Kazuo [ B class; 700 (B), 90 (C) ] (335)— Simulation analysis of collision of two ﬁlaments driven by protein molecular motors
SASAKI, Takehiko [ C class; 3000 (B), 200 (C) ] (120)— Reaction processes of polyalcohols in high temperature water by First Principles Calculations
SATO, Tetsuya [ C class; 1000 (B), 350 (C) ] (157)— Study of appearance of ferromagnetism by electric ﬁeld application to Pt thin ﬁlm
SHAO, Cheng [ C class; 2000 (B), 650 (C) ] (132)— Multiscale computational design of thermoelectric materials
SHIGA, Takuma [ B,C class; 2200 (B), 0 (C) ] (293, 295, 296)
— Clariﬁcation of thermal transport spectra in hierarchical structured organic bulk materials— Compherensive study on transition between heat conduction and radiative heat transfer— Heat conduction analysis for phononic crystal
SHIMADA, Toshihiro [ B class; 800 (B), 0 (C) ] (170)— First principle simulation on ultrahigh pressure synthesis of new material from organic molecules
1. Sugar-assisted Mechanochemical Exfoliation of Graphitic Carbon Nitride for Enhanced Visiblelight Photocatalytic Performance
Wei Liu, Takashi Yanase, Nobuhiro Iwasa, Hitoshi Koizumi, Shin Mukai, Shinichiro Iwamura,
Taro Nagahama, and Toshihiro Shimada: International J. of Hydrogen Enegry 44 (2020) 8444.
2. Porous Graphitic Carbon Nitride Nanoplates Obtained by A Combined Exfoliation Strategy for
Enhanced Visible Light Photocatalytic Activity
Wei Liu, Nobuhiro Iwasa, Shinichiro Fujita, Hitoshi Koizumi, Makoto Yamaguchi and Toshihiro
Shimada: Applied Surface Science 499 (2020) 143901.
3. Synthesis and Enhanced Room-temperature Ferromagnetic Properties of Carbon-doped Boron
Nitride Nanosheets
Wei Liu, Takashi Yanase, Taro Nagahama and Toshihiro Shimada: J. Alloys and Compounds 792(2019) 1206.
SHIMAMURA, Kohei [ C class; 2500 (B), 650 (C) ] (124)— Construction of neural network force ﬁeld for molecular dynamics simulation in multicomponent
system
1. Guidelines for Creating Artiﬁcial Neural Network Empirical Interatomic Potential from FirstPrinciples Molecular Dynamics Data under Speciﬁc Conditions and Its Application to α-Ag2 Se
K. Shimamura, S. Fukushima, A. Koura, F. Shimojo, M. Misawa, R. K. Kalia, A. Nakano, P.
Vashishta, T. Matsubara, and S. Tanaka: J. Chem. Phys. 151 (2019) 124303.
SHIMOJO, Fuyuki [ C class; 5000 (B), 0 (C) ] (103)— First-Principles Molecular-Dynamics Study of Structural and Electronic Properties of Covalent Liquids and Glasses under Pressure
1. Structural studies on ﬂuid sulfur at high temperatures and high pressures: II. Molecular structure
obtained by ab initio molecular dynamics simulations
S. Munejiri, F. Shimojo, K. Hoshino, and M. Inui: J. Non-Cryst. Solids 510, 15 (2019).
2. Structural change in liquid sulphur from chain polymeric liquid to atomic simple liquid under highpressure
S. Ohmura and F. Shimojo,: J. Phys.: Condens. Matter 31, 215101 (2019).
3. Guidelines for Creating Artiﬁcial Neural Network Empirical Interatomic Potential from FirstPrinciples Molecular Dynamics Data under Speciﬁc Conditions and Its Application to α-Ag2 Se
K. Shimamura, S. Fukushima, A. Koura, F. Shimojo, M. Misawa, R. K. Kalia, A. Nakano, P.
Vashishta, T. Matsubara, and S. Tanaka: J. Chem. Phys. 151, 124303 (2019).
4. GGA+U Molecular Dynamics Study of Structural and Dynamic Properties of Superionic Conductor Ag2 Se

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5.

S. Fukushima, M. Misawa, A. Koura and F. Shimojo: J. Phys. Soc. Jpn. 88, 115002 (2019).
Thermodynamic Integration by Neural Network Potentials Based on First-principles Dynamic
Calculations
S. Fukushima, E. Ushijima, H. Kumazoe, A. Koura, F. Shimojo, K. Shimamura, M. Misawa, R.
K. Kalia, A. Nakano, and P. Vashishta: Phys. Rev. B 100, 214108 (2019).

SHIMOKAWA, Tokuro [ C class; 4500 (B), 1250 (C) ] (261)— Thermal eﬀect on the quantum frustrated magnetism
SHINAOKA, Hiroshi [ B class; 800 (B), 0 (C) ] (232)— Exploring low-rank tensor representation of Matsubara Green’s functions
1. Sparse sampling and tensor network representation of two-particle Green’s functions
H. Shinaoka, D. Geﬀroy, M. Wallerberger, J. Otsuki, K. Yoshimi, E. Gull, J. Kuneš, SciPost Phys.
8, (2020) 012 .
SHINODA, Wataru [ E class; 24000 (B), 3000 (C) ] (355)— Molecular basis analysis of Soft Materials using All-Atom and Coarse-Grained Molecular Dynamics
Simulations
1. Free energy analysis of membrane pore formation process in the presence of multiple melittin
peptidesY. Miyazaki, S. Okazaki, and W. Shinodai: BBA - Biomembranes 1861 (2019) 1409-1419.
2. Cholesterol-Induced Conformational Change in the Sphingomyelin Headgroup
S. Hanashima, K. Murakami, M. Yura, Y. Yano, Y. Umegawa, H. Tsuchikawa, N. Matsumori, S.
Seo, W. Shinoda, and M. Murata: Biophys. J. 117 (2019) 307-318.
3. Hydrogen Permeation in Hydrated Perﬂuorosulfonic Acid Polymer Membranes: Eﬀect of Polymer
Crystallinity and Equivalent Weight
K. Takeuchi, A. Kuo, T. Hirai, T. Miyajima, S. Urata, S. Terazono, S. Okazaki, and W. Shinoda:
J. Phys. Chem. C 123, (2019) 20628-20638.
4. Average Conformation of Branched Chain Lipid PGP-Me That Accounts for the Thermal Stabilityand High-Salinity Resistance of Archaeal Membranes
M. Yamagami, H. Tsuchikawa, J. Cui, Y. Umegawa, Y. Miyazaki, S. Seo, W. Shinoda, and M.
Murata: Biochemistry 58, (2019) 3869-3879.
5. Eﬀects of Packing Density and Chain Length on the Surface Hydrophobicity of Thin Films Composed of Perﬂuoroalkyl Acrylate Chains: A Molecular Dynamics Study
H. O. S. Yadav, A. Kuo, S. Urata, and W. Shinoda: Langmuir 35, (2019) 14316-14323.
6. Large-scale molecular dynamics simulation of perﬂuorosulfonic acid T membranes: Remappingcoarse-grained to all-atomistic simulations
A. Kuo, Y. Miyazaki, C. Jang, T. Miyajima, S. Urata, S. O. Nielsen, S. Okazaki, and W. Shinoda:
Polymer 181, (2019) 121766.
7. Heteroaryldihydropyrimidines Alter Capsid Assembly By Adjusting the Binding Aﬃnity and Pattern of the Hepatitis B Virus Core Protein
H. Liu, S. Okazaki, and W. Shinoda: J. Chem. Inf. Model. 59, (2019) 5104-5110.
8. pSPICA: A Coarse-Grained Force Field for Lipid Membranes Based on a Polar Water Model
Y. Miyazaki, S. Okazaki, and W. Shinoda: J. Chem. Theory Comput. 16, (2020) 782-793.
SHINOHARA, Yasushi [ C class; 4000 (B), 0 (C) ] (113)— First-principles calculations for nonlinear light absorption of insulators
1. Asymmetric nonlinear optics of a polar chemical bondYuya Morimoto, Yasushi Shinohara, Mizuki Tani, Bo-Han Chen, Kenichi L. Ishikawa, Peter Baum:arXiv:1910.11821, submitted.
2. Detecting electron-phonon couplings during photo-induced phase transition
Takeshi Suzuki, Yasushi Shinohara, Yangfan Lu, Mari Watanabe, Jiadi Xu, Kenichi L. Ishikawa,
Hide Takagi, Minoru Nohara, Naoyuki Katayama, Hiroshi Sawa, Masami Fujisawa, Teruto Kanai,
Jiro Itatani, Takashi Mizokawa, Shik Shin, Kozo Okazaki: arXiv:2002.10037, submitted.
3. Strong-Field Electron Dynamics in Solids

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Kenichi L. Ishikawa, Yasushi Shinohara, Takeshi Sato, Tomohito Otobe: arXiv:2003.14090, appeared as a chapter in a book.
SHIOMI, Junichiro [ C class; 4500 (B), 750 (C) ] (265)— Screening for Thermal Functional Materials using Materials Informatics
1. Design of highly-selective radiative-cooling structure accelerated by materials informatics
Jiang Guo, Shenghong Ju, Junichiro Shiomi: Optics Letters, 45, 343-346(2020).
2. Enhancing thermal boundary conductance of graphite- metal interface by triazine-based molecularbonding
Aun Ota, Masato Ohnishi, Hisayoshi Oshima, Hisayoshi, Takuma Shiga, Takashi Kodama, Junichiro Shiomi: ACS Applied Materials & Interfaces, 11, 37295-37301 (2019).
3. Spectral control of thermal boundary conductance between copper and carbon crystals by selfassembled monolayers
Shih-Wei Hung, Shiqian Hu, Junichiro Shiomi: ACS Applied Electronic Materials, 1, 2594-2601(2019).
4. Scalable multi- nanostructured silicon for room-temperature thermoelectrics
Makoto Kashiwagi, Yuxuan Liao, Shenghong Ju, Asuka Miura, Shota Konishi, Takuma Shiga,
Takashi Kodama, and Junichiro Shiomi: ACS Applied Energy Materials, 2, 7083-7091 (2019).
5. Disorder Limits the Coherent Phonon Transport in Two- Dimensional Phononic Crystal Structure
Shiqian Hu, Zhongwei Zhang, Pengfei Jiang, Weijun Ren, Cuiqian Yu, Junichiro Shiomi, Jie Chen:
Nanoscale, 11, 11839-11846 (2019).
6. Monte Carlo tree search for materials design and discovery
Thaer Dieb, Shenghong Ju, Junichiro Shiomi, Koji Tsuda: MRS Communications, 9, 532-536(2019).
7. Anomalously low thermal conductivity in superhard cubic-Si3N4Jing Liu, Shenghong Ju, Norimasa Nishiyama, Junichiro Shiomi: Physical Review B, 100, 064303(2019).
8. Materials informatics for heat transfer: Recent progresses and perspectives
Shenghong Ju, Junichiro Shiomi: Nanoscale and Microscale Thermophysical Engineering, 23,
157172 (2019).
9. Quantifying phonon particle and wave transport in nanostructures–The unexpectedly strong particle eﬀect in silicon nanophononic metamaterial with cross junction, Materials Today Physics, 8,56-61 (2019). cooling structure accelerated by materials informatics
Dengke Ma, Anuj Arora, Shichen Deng, Junichiro Shiomi, Nuo Yang: Optics Letters, 45, 343-346(2020).
SHIRAI, Tatsuhiko [ B class; 700 (B), 0 (C) ] (341)— The analysis of the dynamical response to the optical bistability
1. Dynamical phase transition in Floquet optical bistable systems: An approach from ﬁnite-size
quantum systems
T. Shirai, S. Todo, and S. Miyashita: Phys. Rev. A 101 (2020) 013809.
2. Thermalization in open many-body systems based on eigenstate thermalization hypothesis
T. Shirai and T. Mori: Phys. Rev. E 101 (2020) 042116.
3. A guiding principle for embedding in simulated-annealing based Ising machines
T. Shirai, S. Tanaka and N. Togawa: Submitted to IEEE Transactions on Computers: Special
Issue of Quantum Computing
SHIRAISHI, Kenji [ C class; 5500 (B), 0 (C) ] (97)— Theoretical Design of Gate Dielectrics of Future GaN Power Devices
SHUDO, Ken-ichi [ C class; 500 (B), 50 (C) ] ()— Impurity eﬀects on electronic states of PbS nano-particles

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Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

SUGINO, Osamu [ E class; 13000 (B), 2000 (C) ] (52)— Physics of electrode interfaces
1. Nuclear quantum eﬀect for hydrogen adsorption on Pt(111)
L. Yan, Y. Yamamoto, M. Shiga, and O. Sugino: Phys. Rev. B 101, 165414 (2020).
2. Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO2 Surfaces
Y. Yamamoto, S. Kasamatsu, and O. Sugino: J. Phys. Chem. C 123, 19486-19492 (2019).
SUWA, Hidemaro [ C class; 9500 (B), 0 (C) ] (251)— Dynamical spin structure factor of spin-orbit insulator— Dynamics of Slater-Mott crossover materials
SUZUKI, Takafumi [ C class; 4000 (B), 650 (C) ] (285)— Quantum spin liquids in extended Kitaev models on a honeycomb lattice
1. Quantized Δ S=2 Excitation Spectra by Conﬁnement in an S=1 Spin Chain
Takafumi Suzuki and Seiichiro Suga:J. Phys. Soc. Jpn. 88, 053702 (2019).
2. Temperature Dependence of Heat Capacity in the Kitaev-Heisenbeg Model on a Honeycomb Lattice
Takafumi Suzuki and Youhei Yamaji:J. Phys. Soc. Jpn. 88, 115001 (2019).
SUZUKI, Yuji [ C class; 6000 (B), 0 (C) ] (85)
— Development of High-performance Polymer Electret— Development of High-performance Polymer Electret Using Quantum Chemical Analysis
1. Solid State Quantum Chemical Investigation of a High-performance Fluorinated Amorphous Polymer Electret
S. Kim, K.Suzuki, and Y. Suzuki: Invited talk, IEEE 17th Int. Symp. Electrets (ISE17), Limerick,p.23 (2019)
2. Investigation of Charge Stability in Amorphous Fluorinated Polymer Using Quantum Chemical
Analysis
S. Kim, Y. Zhang, K.Suzuki, and Y. Suzuki: IEEE Conf. on Electr. Insul. Dielectr. Phenom.
(CEIDP), Richland, 8-1 (2019)
TADANO, Terumasa [ C class; 6000 (B), 1000 (C) ] (15)— Predicting and understanding structural phase transition of solids from ﬁnite-temperature phonon
calculations
1. First-principles study of phonon anharmonicity and negative thermal expansion in ScF3
Y. Oba, T. Tadano, R. Akashi and S. Tsuneyuki: Phys. Rev. Mater. 3 (2019) 033601.
2. Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride
I. Errea, F. Belli, L. Monacelli, A. Sanna, T. Koretsune, T. Tadano, R. Bianco, M. Calandra, R.
Arita, F. Mauri and J. A. Flores-Livas: Nature 578 (2020) 66.
3. Materials design of dynamically stable d9 layered nickelates
M. Hirayama, T. Tadano, Y. Nomura and R. Arita: Phys. Rev. B 101 (2020) 075107.
4. Anharmonicity Explains Temperature Renormalization Eﬀects of the Band Gap in SrTiO3 .
Y. Wu, W. A. Saidi, J. K. Wuenschell, T. Tadano, P. Ohodnicki, B. Chorpening and Y. Duan: J.
Phys. Chem. Lett. 11 (2020) 2518.
5. Enargite Cu3 PS4 : A CuS-Based Thermoelectric Material with a Wurtzite-Derivative Structure
T. Tanimoto, K. Suekuni, T. Tanishita, H. Usui, T. Tadano, T. Kamei, H. Saito, H. Nishiate, C.
H. Lee, K. Kuroki and M. Ohtaki: Adv. Funct. Mater. 2020 (2020) 2000973.
TAKAHASHI, Osamu [ C,D class; 1000 (B), 750 (C) ] (148)— Electronic state of water and ethanol in aqueous solution— Electronic state of water under various environments
1. Si 1s−1 , 2s−1 and 2p−1 lifetime broadening of SiX4 (X = F, Cl, Br, CH3 ) molecules: SiF4 anomalous behaviour reassessed
R. Pttner, T. Marchenko, R. Guillemin, L. Journel, G. Goldsztejn, D. Colin, O. Takahashi, K.
Ueda, A. F. Lago, M. N. Piancastelli, and M. Simon: Phys. Chem. Chem. Phys., 21(17), 8827 -424

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

3.

8836 (2019)
Electronic States of Acetic Acid in a Binary Mixture of Acetic Acid and 1-Methylimidazole Dependon the Environment
N. Yoshimura, O. Takahashi, M. Oura, and Y. Horikawa: J. Phys. Chem. B 123 (6), 1332 1339(2019)
pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy
R. Yamamura, T. Suenaga, M. Oura, T. Tokushima, and O. Takahashi, Chem. Phys. Lett. 738,
136895 (2020).

TAKETSUGU, Tetsuya [ C class; 3500 (B), 600 (C) ] ()— Ab initio study on the structure and functions of nanomaterials
TAMURA, Ryo [ C class; 1000 (B), 250 (C) ] (318)Eﬀective model estimation using experimental results
1. Eﬃcient recommendation tool of materials by an executable ﬁle based on machine learning
K. Terayama, K. Tsuda, and R. Tamura: Japanese Journal of Applied Physics 58 (2019) 098001.
2. Quantum Phase Transition in Fully Connected Quantum WajnﬂaszPick Model
Y. Seki, S. Tanaka, and S. Kawabata: J. Phys. Soc. Jpn. 88 (2019) 054006.
3. Application of Ising Machines and a Software Development for Ising Machines
K. Tanahashi, S. Takayanagi, T. Motohashi, and S. Tanaka: J. Phys. Soc. Jpn. 88 (2019) 061010.
4. A Fully-Connected Ising Model Embedding Method and Its Evaluation for CMOS Annealing
Machines
D. Oku, K. Terada, M. Hayashi, M. Yamaoka, S. Tanaka, and N. Togawa: IEICE Transactions
on Information and Systems, E102.D (2019) 1696.
5. Designing metamaterials with quantum annealing and factorization machines
K. Kitai, J. Guo, S. Ju, S. Tanaka, K. Tsuda, J. Shiomi, and R. Tamura: Physical Review Research
2 (2019) 013319.
6. Data Integration for Accelerated Materials Design via Preference Learning
X. Sun, Z. Hou, M. Sumita, S. Ishihara, R. Tamura, and K. Tsuda: New Journal of Physics inpress.
7. A guiding principle for embedding in simulated-annealing based Ising machines
T. Shirai, S. Tanaka, and N. Togawa: submitted to IEEE Journal
8. Data-driven determination of a spin Hamiltonian of KCu4 P3 O12 with uncertainty
R. Tamura, K. Hukushima, A. Matsuo, K. Kindo, and M. Hase: submitted.
TANAKA, Hajime [ B,D class; 4900 (B), 0 (C) ] (273, 275, 277, 279)
— Coarsening mechanism of network-forming phase separation in colloidal suspensions
1. Inﬂuence of Hydrodynamic Interactions on Colloidal Crystallization
M. Tateno ,T. Yanagishima ,J. Russo and H. Tanaka: Phys. Rev. Lett. 123 (2019) 258002.
TANAKA, Shu [ C class; 500 (B), 100 (C) ] (344)— Study on Ising machines from a viewpoint of statistical mechanics
1. Quantum Phase Transition in Fully Connected Quantum WajnﬂaszPick Model
Y. Seki, S. Tanaka, and S. Kawabata: J. Phys. Soc. Jpn. 88 (2019) 054006.
2. Application of Ising Machines and a Software Development for Ising Machines
K. Tanahashi, S. Takayanagi, T. Motohashi, and S. Tanaka: J. Phys. Soc. Jpn. 88 (2019) 061010.
3. A Fully-Connected Ising Model Embedding Method and Its Evaluation for CMOS Annealing
Machines
D. Oku, K. Terada, M. Hayashi, M. Yamaoka, S. Tanaka, and N. Togawa: IEICE Transactions
on Information and Systems, E102.D (2019) 1696.
4. Eﬃcient recommendation tool of materials by an executable ﬁle based on machine learning
K. Terayama, K. Tsuda, and R. Tamura: Japanese Journal of Applied Physics 58 (2019) 098001.
5. Designing Metamaterials with Quantum Annealing and Factorization Machines
K. Kitai, J. Guo, S. Ju, S. Tanaka, K. Tsuda, J. Shiomi, and R. Tamura: Phys. Rev. Research 2(2020) 013319.

425

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

6.

7.
8.

Data Integration for Accelerated Materials Design via Preference Learning
X. Sun, Z. Hou, M. Sumita, S. Ishihara, R. Tamura, and K. Tsuda: New Journal of Physics inpress.
A guiding principle for embedding in simulated-annealing based Ising machines
T. Shirai, S. Tanaka, and N. Togawa: submitted to IEEE Journal.
Data-driven determination of a spin Hamiltonian of KCu4 P3 O12 with uncertainty
R. Tamura, K. Hukushima, A. Matsuo, K. Kindo, and M. Hase: submitted.

TATENO, Masaru [ C class; 5000 (B), 0 (C) ] ()— Multi-scale Hybrid Molecular Dynamics Simulations of Biological Catalysis
TATETSU, Yasutomi [ C class; 4000 (B), 750 (C) ] (105)— First-principles study on grain boundaries of permanent magnets
1. First-principles study on surface stability and interface magnetic properties of SmFe12
Y. Ainai, T. Shiozawa, Y. Tatetsu, and Y. Gohda: Appl. Phys. Exp. 13 (2020) 045502.
2. First-principles study of crystalline NdFe alloys
Y. Ainai, Y. Tatetsu, A. Terasawa, and Y. Gohda, Appl. Phys. Exp. 13 (2020) 017006.
TATEYAMA, Yoshitaka [ C class; 12500 (B), 900 (C) ] (54)
— DFT sampling analysis of interfaces and electrolytes in novel batteries— DFT-MD sampling analysis of interfaces and electrolytes in novel batteries
1. Li+ Transport Mechanism at Heterogeneous Cathode / Solid Electrolyte Interface in All-SolidState Battery via First-Principles Structure Prediction Scheme
B. Gao, R. Jalem, Y. Ma, Y. Tateyama, Chem. Mater. 32 (2020) 85.
2. Reaction Energy Benchmarks of Hydrocarbon Combustion by Gaussian Basis and Plane Wave
Basis Approaches
A. Ishikawa, Y. Tateyama, J. Comp. Chem. 40 (2019) 1866.
3. Electrochemical properties of ﬂuorinated boron-doped diamond electrodes via ﬂuorine-containing
plasma treatmen
C. Yamaguchi, K. Natsui, S. Iizuka, Y. Tateyama, Y. Einaga, Phys. Chem. Chem. Phys. 21(2019) 13788.
4. Theoretical picture of positive electrode / solid electrolyte interface in all-solid-state battery fromelectrochemistry and semiconductor physics viewpoints
Y. Tateyama, B. Gao, R. Jalem, J. Haruyama, Curr. Opin. Electrochem. 17 (2019) 149.
5. Surface-Dependent Stability of Interface between the Garnet Li7La3Zr2O12 and the Li Metal in
the All-Solid-State Battery from First-Principles Calculations
B. Gao, R. Jalem, Y. Tateyama, ACS Appl. Mater. Interfaces, 12 (2020) 16350.
6. Possible high-potential ilmenite type Na1MO3 (M = VNi) cathodes realized by dominant oxygen
redox reaction
M. H. N. Assadi, M. Okubo, A. Yamada, Y. Tateyama, Phys. Rev. Mater. 4 (2020) 015401.
7. Machine learning prediction of coordination energies for alkali group elements in battery electrolyte
solvents
A. Ishikawa, K. Sodeyama, Y. Igarashi, T. Nakayama, Y. Tateyama, M. Okada, Phys. Chem.
Chem. Phys. 21 (2019) 26339.
8. What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A MetadynamicsBiased Ab Initio Molecular Dynamics Study
A. Ishikawa, Y. Tateyama, J. Phys. Chem. C 124 (2020) 6054.
TERAO, Takamichi [ B class; 1200 (B), 160 (C) ] (316)— Molecular simulation of patchy particles
1. Numerical method to study three-dimensional metamaterial composites
T. Terao: Proceedings of 13th international congress on artiﬁcial materials for novel wave phenomena (2019) X426.

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Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoTERASAWA, Asako [ C class; 3000 (B), 550 (C) ] (115)— First principles calculations and analysis on relationship between exchange coupling constants andlocal structures for magnetic alloys and amorphous grain boundary phases in permanent magnets
1. Eﬃcient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants
Using Localized Basis Set
A. Terasawa, M. Matsumoto, T. Ozaki, and Y. Gohda: J. Phys. Soc. Jpn., vol. 88, no. 11, p.
114706, Oct. 2019, doi: 10.7566/JPSJ.88.114706.
TODO, Synge [ C class; 6000 (B), 850 (C) ] (256)— Entanglement Quantum Phase Transition and Quantum Dynamics in Quantum Many-body Systems
1. Machine learning for molecular dynamics with strongly correlated electrons
Hidemaro Suwa, Justin S. Smith, Nicholas Lubbers, Cristian D. Batista, Gia-Wei Chern, Kipton
Barros, Phys. Rev. B **99**, 161107 (5pp) (2019)
2. Gapless Kitaev Spin Liquid to Classical String Gas through Tensor Networks
Hyun-Yong Lee, Ryui Kaneko, Tsuyoshi Okubo, Naoki Kawashima, Phys. Rev. Lett. 123, 087203(6pp) (2019)
3. Subspace-search variational quantum eigensolver for excited states
Ken M. Nakanishi, Kosuke Mitarai, Keisuke Fujii, Phys. Rev. Research 1, 033062 (7pp) (2019)
4. Characterization of localized eﬀective spins in gapped quantum spin chains
Hayate Nakano, Seiji Miyashita, Phys. Rev. B **100**, 195105 (11pp) (2019)
5. Multiple-q states of the J1 -J2 classical honeycomb-lattice Heisenberg antiferromagnet under magnetic ﬁelds
Tokuro Shimokawa, Tsuyoshi Okubo, Hikaru Kawamura, Phys. Rev. B 100, 224404 (15pp) (2019)6. Dynamical phase transition in Floquet optical bistable systems: An approach from ﬁnite-size
quantum systems
Tatsuhiko Shirai, Synge Todo, Seiji Miyashita, Phys. Rev. A 101, 013809 (7pp) (2020)
7. Abelian and Non-Abelian Chiral Spin Liquids in a Compact Tensor Network Representation
Hyun-Yong Lee, Ryui Kaneko, Tsuyoshi Okubo, Naoki Kawashima, Phys. Rev. B 101, 035140(9pp) (2020)
8. Spin-lattice coupling in a ferrimagnetic spinel: Exotic H − T phase diagram of MnCr2 S4 up to
110 T
A. Miyata, H. Suwa, T. Nomura, L. Prodan, V. Felea, Y. Skourski, J. Deisenhofer, H.-A. Krug
von Nidda, O. Portugall, S. Zherlitsyn, V. Tsurkan, J. Wosnitza, A. Loidl, Phys. Rev. B 101,
054432 (8pp) (2020)
TOHYAMA, Takami [ C class; 2500 (B), 550 (C) ] (290)— Finite-Temperature Properties and Spin Dynamics in Kagome Kitaev-Heisenberg Model
1. Finite-temperature properties of the Kitaev-Heisenberg models on kagome and triangular lattices
studied by improved ﬁnite-temperature Lanczos methods
K. Morita and T. Tohyama: Phys. Rev. Research 2, (2020) 013205.
2. Magnetic orders induced by RKKY interaction in Tsai-type quasicrystalline approximant Au-AlGd
H. Miyazaki, T. Sugimoto, K. Morita, and T. Tohyama: Phys. Rev. Materials 4, (2020) 024417.
3. Vanishing Wilson ratio as the hallmark of quantum spin-liquid models
P. Prelovsek, K. Morita, T. Tohyama, and J. Herbrych: Phys. Rev. esearch 2, (2020) 023024.
TOMITA, Yusuke [ C class; 5500 (B), 0 (C) ] (264)— Study of relaxor ferroelectrics by using a minimal model
TONEGAWA, Takashi [ B,C class; 2100 (B), 0 (C) ] (297)— Numerical Study of the One-Dimensional Quantum Spin Systems with Spatial Structures— Numerical Study of the One-Dimensional Quantum Spin Systems with Spatial Studies
1. Mgnetization Plateau of the S = 2 Antiferromagnetic Heisenberg Chain with Anisotropies
T. Sakai, K. Okamoto, and T. Tonegawa: Phys. Rev. B 100, 054407 (2019).
2. Ground-State Phase Diagram of an Anisotropic S = 1 Ferromagnetic-Antiferromagnetic Bond-427

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Alternating Chain
K. Okamoto, T. Tonegawa, M. Kaburagi, and T. Sakai: JPS Conf. Proc. 30, 011024 (2020).
TSUKAHARA, Noriyuki [ B class; 400 (B), 0 (C) ] ()— Theoretical study of spin detection in lanthanoid atoms and molecules by adsorption on superconducting substrate
TSUNEYUKI, Shinji [ C class; 7000 (B), 950 (C) ] (73)— Material exploration by advanced ﬁrst-principles simulation
1. Ab initio prediction of structural phase-transition temperature of SrTiO3 from ﬁnite-temperaturephonon calculation
T. Tadano and S. Tsuneyuki: J. Ceram. Soc. Jpn., 127 (2019) 404.
2. Search for common minima in joint optimization of multiple cost functions
D. Adachi, N. Tsujimoto, R. Akashi, S. Todo and S. Tsuneyuki: Comp. Phys. Commun. 241(2019) 92.
3. X 線回折実験とシミュレーションのデータ同化による結晶構造解析
藤堂 眞治, 常行 真司, 日本結晶学会誌 62 (2020) 51.
TSURUTA, Kenji [ C class; 2500 (B), 0 (C) ] (137)— Hybrid Ab-Initio/Machine-Learning Computation for Designing Dynamical Properties of Nano/Molecular
Structures
1. First-principles Study on Water Dissociation in Grain Boundary of MAPbI3 Perovskite
M.A.A. Asad, K. Sato, and K. Tsuruta: MRS Adv. 4 (2019) 1965.
2. Optimization of Molecular Characteristics via Machine Learning based on Continuous Representation of Molecules
K. Sato and K. Tsuruta: Mater. Sci. Forum, in press.
UCHIDA, Takashi [ B class; 500 (B), 90 (C) ] (348)— Magnetic structures of multiple-Q states in frustrated itinerant magnets
WAKABAYASHI, Daisuke [ B class; 700 (B), 0 (C) ] ()— Inhomogeneous structure of silica glass during the structural transformations under high pressure
WATANABE, Hiroshi [ B class; 900 (B), 100 (C) ] (326)— Molecular dynamics study of the properties of near-critical ﬂuids
WATANABE, Hiroshi [ B class; 700 (B), 0 (C) ] (236)— Calculation for ground and excited states in strongly-correlated electron systems by variational Monte
Carlo method
1. Mechanism of superconductivity and electron-hole doping asymmetry in κ-type molecular conductors
H. Watanabe, H. Seo, and S. Yunoki: Nat. Commun. 10 (2019) 3167.
WATANABE, Kazuyuki [ C class; 8000 (B), 700 (C) ] (64)
— First-Principles Study of Excited Electron Positron and Atom Dynamics and Optical and Thermoelectric Properties of Nanostructures
1. Angle-resolved photoemission spectroscopy in low-dimensional periodic structures: a real-timeﬁrst-principles simulation
K. Uchida, Y. Akimoto, K. Einaga, and K. Watanabe, Jpn. J. Appl. Phys. 58, 128001 (2019).
2. Excitons in two-dimensional atomic layer materials from time-dependent density functional theory: mono-layer and bi-layer hexagonal boron nitride and transition-metal dichalcogenides
Y. Suzuki and K. Watanabe, Phys. Chem. Chem. Phys. 22, 2908 (2020).
3. Simulation of a hydrogen atom in a laser ﬁeld using the time-dependent variational principle
K. Rowan, L. Schatzki, T. Zaklama, Y. Suzuki, K. Watanabe, and K. Varga, Phys. Rev. E 101,
023313 (2020).

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4.

Stationary-state electron scattering using a complex injecting potential
T. Yamaguchi, K. Uchida, K. Varga, and K. Watanabe, J. Phys. Soc. Jpn. 89,044002(2020).

WATANABE, Satoshi [ C class; 10500 (B), 1700 (C) ] (58)
— Analyses of atomic structures and atom dynamics at surfaces interfaces and defects
1. A Comparative Study on the Diﬀusion Behaviors of Metal and Oxygen Ions in Metal-Oxide Based
Resistance Switches via Ab Initio Molecular Dynamics Simulations
B. Xiao, X.-F. Yu, and S. Watanabe: ACS Appl. Electronic Mater. 1 (2019) 585.
2. Simulating lattice thermal conductivity in semiconducting materials using high-dimensional neuralnetwork potential
E Minamitani, M Ogura, and S Watanabe: Appl. Phys. Express 12 (2019) 095001.
3. Low-Energy-Consumption Three-Valued Memory Device Inspired by Solid-State Batteries
Y. Watanabe, S. Kobayashi, I. Sugiyama, K. Nishio, W. Liu, S. Watanabe, R. Shimizu, and T.
Hitosugi: ACS Appl. Mater. interfaces 11 (2019) 45150.
4. Mechanically Tunable Spontaneous Vertical Charge Redistribution in Few-Layer WTe2
Z. Ni, E. Minamitani, K. Kawahara, R. Arafune, C.-L. Lin, N. Takagi, and S. Watanabe: J. Phys.
Chem. C 124 (2019) 2008.
5. Moisture eﬀect on the diﬀusion of Cu ions in Cu/Ta2 O5 /Pt and Cu/SiO2 /Pt resistance switches:
a ﬁrst-principles study
B. Xiao and S. Watanabe: Sci. Technol. Adv. Mater. 20 (2019) 580.
6. First-principles study of Li-ion distribution at γ-Li3 PO4 /metal interfaces
K. Shimizu, W. Liu, W. Li, S. Kasamatsu, Y. Ando, E. Minamitani, and S. Watanabe: Phys.
Rev. Mater. 4 (2020) 015402.
7. The eﬀect of phonon anharmonicity on the lattice thermal conductivity of rare-earth pyrochlores:
A ﬁrst-principles study
Z. Li, Y. Xing, S. Watanabe,and W. Pan: Ceram. Int’l 46 (2020) 9947.
8. Atomistic Simulations for Understanding Microscopic Mechanism of Resistive Switches
S. Watanabe and B. Xiao: in M. Aono (Ed.) ”Atomic Switch: From Invention to Practical Useand Future Prospects” (Springer, 2020), p. 95.
YAMADA, Atsuo [ C class; 5000 (B), 750 (C) ] (94)
— First-principles analyses on the cathode materials for rechargeable batteries
1. Sodium‐ and Potassium‐ Hydrate Melts Containing Asymmetric Imide Anions for High‐ Voltage
Aqueous Batteries
Q. Zheng, S. Miura, K. Miyazaki, S. Ko, E. Watanabe, M. Okoshi, C.‐ P. Chou, Y. Nishimura,
H. Nakai, T. Kamiya, T. Honda, J. Akikusa, Y. Yamada, A. Yamada: Angew. Chem. Int. Ed.
58 (2019) 2358.
YAMADA, Atsushi [ C class; 500 (B), 300 (C) ] (231)— Superconductivity and magnetic properties of the Hubbard model
YAMAJI, Youhei [ E class; 15000 (B), 2300 (C) ] (200)— Numerical studies on energy current correlations in frustrated quantum spin systems
1. Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2
C. Xu, J. Feng, M. Kawamura, Y. Yamaji, Yousra Nahas, S. Prokhorenko, Y. Qi, H. Xiang, L.
Bellaiche: Phys. Rev. Lett. 124(2020) 087205.
YAMAMOTO, Kaoru [ B class; 500 (B), 80 (C) ] ()— First-principles calculation of thermoelectric properties for magnetic tunneling junctions and giant
magneto-resistance devices
YAMAMOTO, Norifumi [ B class; 700 (B), 90 (C) ] (175)— Theoretical Study on the Aggregation-Induced Emission

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YAMASHITA, Koichi [ C class; 3000 (B), 0 (C) ] (129)— Large scale ab initio calculations on the fundamental processes of solar energy convergence devices
and on designing principles for new materials
1. Simulation of Conductive Atomic Force Microscopy of Organic Photovoltaics by Dynamic Monte
Carlo Method
E. Kawashima, M. Fujii, and K. Yamashita: Chem. Lett. 48 (2019) 513.
2. Laser-induced ﬂuorescence of the CHFCHO radical and reaction of OH radicals with halogenatedethylenes
I. Masumoto, N. Washida, S. Inomata, A. Muraoka, and K. Yamashita: J. Chem. Phys. 150(2019) 174302.
3. A route for minimizing emissions: sun-mediated processes & clean batteries
G. Giorgi, K. Yamashita, M. Palummo, and S. Fabris: Curr. Opin. Green. Sustain. Chem. 17(2019) A1.
4. Entropy Promotes Charge Separation in Bulk Heterojunction Organic Photovoltaics
E. Kawashima, M. Fujii, and K. Yamashita: J. Photochem. Photobiol. A: Chem. 382 (2019)111875.
5. Importance of Side-Chains on Molecular Characteristics of Interacting Organic Molecules
K. Mishima, K. Yamashita: ACS Omega 4 (2019) 10396.
6. Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic
boundary condition systems: CO adsorption on Cu(111) surface
K. Mishima, M. Kaneko, J.-W. Song, H. Kawai, K. Yamashita, and K. Hirao: J. Chem. Phys.
152 (2020) 104105.
YAMASHITA, Tomoki [ C class; 2500 (B), 600 (C) ] (127)— Development of algorithms in crystal structure prediction
YAMAUCHI, Kunihiko [ C class; 5000 (B), 0 (C) ] (102)— First-principles density functional calculations of transition-metal magnetic oxides
1. Bulk Rashba eﬀect in multiferroics: A theoretical prediction for BiCoO3
Kunihiko Yamauchi, Paolo Barone, Silvia Picozzi: Phys. Rev. B 100 (2019) 245115.
2. Conversion of a conventional superconductor into a topological superconductor by topologicalproximity eﬀect
C.X. Trang, N. Shimamura, K. Nakayama, S. Souma, K. Sugawara, I. Watanabe, K. Yamauchi,
T. Oguchi, K. Segawa, T. Takahashi, Yoichi Ando, and T. Sato: Nat. Commun. 11 (2020) 159.
3. Dimensionality reduction and band quantization induced by potassium intercalation in 1T-HfTe2
Y. Nakata, K. Sugawara, A. Chainani, K. Yamauchi, K. Nakayama, S. Souma, P.-Y. Chuang,
C.-M. Cheng, T. Oguchi, K. Ueno, T. Takahashi, and T. Sato: Phys. Rev. Materials 3 (2019)071001(R).
4. Evidence for bulk nodal loops and universality of Dirac-node arc surface states in ZrGeXc (Xc =S, Se, Te)
Takechika Nakamura, Seigo Souma, Zhiwei Wang, Kunihiko Yamauchi, Daichi Takane, Hikaru
Oinuma, Kosuke Nakayama, Koji Horiba, Hiroshi Kumigashira, Tamio Oguchi, Takashi Takahashi,
Yoichi Ando, and Takafumi Sato: Phys. Rev. B 99 (2019) 245105.
5. Topology analysis for anomalous Hall eﬀect in the noncollinear antiferromagnetic states of Mn3AN(A = Ni, Cu, Zn, Ga, Ge, Pd, In, Sn, Ir, Pt)
Vu Thi Ngoc Huyen, Michi-To Suzuki, Kunihiko Yamauchi, and Tamio Oguchi: Phys. Rev. B
100 (2019) 094426.
6. Possible emergence of a skyrmion phase in ferroelectric GaMo4S8
Hui-Min Zhang, Jun Chen, Paolo Barone, Kunihiko Yamauchi, Shuai Dong, and Silvia Picozzi:
Phys. Rev. B 99 (2019) 214427.
YANAGISAWA, Susumu [ C class; 5000 (B), 0 (C) ] (100)— Implementation of the phonon analysis for organic semiconductor crystals— Structural distortion or defect in organic molecular thin ﬁlm: theoretical study
1. Determination of the ionization energy and the electron aﬃnity of organic molecular crystals from430

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo2.

3.

ﬁrst-principles: dependence on the molecular orientation at the surface
S. Yanagisawa: Jpn. J. Appl. Phys. 59 (2020) 031002.
Nanoscale First-Principles Electronic Structure Simulations of Materials Relevant to Organic Electronics
S. Yanagisawa and I. Hamada: In: T. Onishi (eds) Theoretical Chemistry for Advanced Nanomaterials. Springer, Singapore (2020) 89.
Enhancement of the GW space-time program code for accurate prediction of the electronic properties of organic electronics materials
S. Yanagisawa, T. Yamashita, and R. Egawa: Sustained Simulation Performance 2018 and 2019.
Springer (2020) 225.

YANAGISAWA, Takashi [ B class; 1100 (B), 150 (C) ] (229)— Study of strongly correlated electron systems based on optimization Monte Carlo method and ﬁrstprinciples calculations
1. Antiferromagnetism, Superconductivity and phase diagram in the two-dimensional Hubbard model
T. Yanagisawa: J. Phys. Soc. Jpn. 88 (2019) 054702.a
2. Mechanism of high-temperature superconductivity in correlated electron systems
T. Yanagisawa: Condensed Matter 2019 (2019) 57.a
3. Fractional Skyrmion and Absence of Low-lying Andreev Bound States in a Micro Fractional-ﬂux
Quantum Vortex
T. Yanagisawa: J. Phys. Soc. Jpn. 88 (2019) 104704.
4. Flat-band in Pyrochlore Oxides: A First-Principles Study
I. Hase, T. Yanagisawa, K. Kawashima: Nanomaterials 2019 (2019) 876.
5. Renormalization group analysis of the hyperbolic sine-Gordon model
T. Yanagisawa: Prog. Theor. Exp. Phys. 2019 (2019) 023A01.
6. Antiferromagnetism, Superconductivity and phase diagram in the three-band model of hightemperature superconductors
T. Yanagisawa: J. Phys. Conf. Ser. 1293 (2019) 012027.a
7. Electronic Structure of Novel Non-centrosymmetric Superconductor Mg2 Rh3 P
I. Hase, T. Yanagisawa, A. Iyo, H. Fujihisa, Y. Goto, H, Eisaki, K. Kawashima: J. Phys. Conf.
Ser. 1293 (2019) 012028.
8. Flattened remnant-ﬁeld distribution in superconducting bilayer
Y. Tanaka, H. Yamamori, T. Yanagisawa, S. ooi, M. Tachiki, S. Arisawa: Physica C 567 (2019)1253489.
9. Phase diagram of cuprate high-temperature superconductors based on the optimization Monte
Carlo method
T. Yanagisawa, M. Miyazaki, K. Yamaji: Modern Phys. Lett. (2019) in press.a
10. Phase diagram and mechanism of superconductivity in strongly correlated electrons
T. Yanagisawa, M. Miyazaki, K. Yamaji: J. Super. Novel Magne. (2019) in press.a
11. Electronic structure of novel superconductor doped ZrPSe
I. Hase, T. Yanagisawa, H. Kito et al.: J. Phys. Conf. Ser. (2019) in press.
YASUDA, Chitoshi [ B class; 700 (B), 90 (C) ] (334)— Magnetism in the system with the multiple-spin exchange interactions
YOKO, Akira [ B class; 1400 (B), 180 (C) ] (150)— Theoretical calculation of solvation and reaction in supercritical ﬂuids— Theoretical study for structure and property of organic modiﬁed metal oxide nanoparticles
YOKOI, Tatsuya [ C class; 3000 (B), 500 (C) ] (117)— Machine-learning-driven molecular simulations for grain-boundary atomic dynamics
YOSHIDA, Tsuneya [ C class; 7500 (B), 0 (C) ] (213)— Non-Hermitian topological phenomena in strongly correlated systems— Novel topological phenomena induced by strongly correlated dynamics

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1.
2.
3.
4.
5.
6.
7.
8.

9.

Exceptional band touching for strongly correlated systems in equilibrium
Tsuneya Yoshida, Robert Peters, Norio Kawakami, Yasuhiro Hatsugai: arXiv:2002.11265
Antiferromagnetic Topological Insulator in Three-Dimensional Heavy-Fermion Systems
Kazuhiro Kimura, Tsuneya Yoshida, and Norio Kawakami: JPS Conf. Proc. 30, 011012 (2020).
Relationship between exceptional points and the Kondo eﬀect in f-electron materials
Yoshihiro Michishita, Tsuneya Yoshida, and Robert Peters: Phys. Rev. B 101, 085122 (2020).
Mirror skin eﬀect and its electric circuit simulation
Tsuneya Yoshida, Tomonari Mizoguchi, and Yasuhiro Hatsugai: arXiv:1912.12022
Non-Hermitian fractional quantum Hall states
Tsuneya Yoshida, Koji Kudo, and Yasuhiro Hatsugai: Scientiﬁc Reports 9, 16895 (2019).
Higher-Order Topological Mott Insulators
Koji Kudo, Tsuneya Yoshida, and Yasuhiro Hatsugai: Phys. Rev. Lett. 123, 196402(2019).
Chiral-symmetry protected exceptional torus in correlated nodal-line semimetals
Kazuhiro Kimura, Tsuneya Yoshida, and Norio Kawakami: Phys. Rev. B 100, 115124 (2019)
Eﬃcient method to compute Z4 -indices with glide symmetry and applications to Möbius materials,
CeNiSn and UCoGe
Tsuneya Yoshida, Akito Daido, Norio Kawakami, and Youichi Yanase: Phys. Rev. B 99, 235105(2019).
Exceptional rings protected by emergent symmetry for mechanical systems
Tsuneya Yoshida and Yasuhiro Hatsugai: Phys. Rev. B 100, 054109 (2019).

YOSHIDOME, Takashi [ C class; 500 (B), 550 (C) ] (325)— Investigation of dynamics of a supercooled liquid and proteins using the free-energy landscape
1. Eﬀects of a Low-Pass Filter on the Classiﬁcation of Protein Electron-Density Maps in termsof Structural Polymorphism using Manifold Learning: A Simulation Study for Cryo-Electron
Microscopy Experiments
N. Takano and T. Yoshidome: J. Phys. Soc. Jpn. 88 (2019) 094801.
YOSHINO, Hajime [ C class; 9000 (B), 0 (C) ] (35)
— Phase transitions of an antiferromagnetic Heisenberg spin model with a dynamical Jahn-Teller eﬀect
on a pyrochlore lattice— Simultaneous spin and Jahn-Teller glass transitions in a model frustrated system on pyrochlore lattice
1. Spin-Orbital Glass Transition in a Model of a Frustrated Pyrochlore Magnet without Quenched
DisorderKota Mitsumoto, Chisa Hotta and Hajime Yoshino: Phys. Rev. Lett. 124, 087201 (2020).
YUKAWA, Satoshi [ B class; 800 (B), 100 (C) ] (332)— Statistical Properties in a Branching Network

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2 SCCMS Projects
FUJITA, Takatoshi [ 7000 (B), 0 (C) ] (371)— Development of Fragment-Based GW/BSE Method and Application to Organic Optoelectronic Materials— Large-scale GW+BSE excited-state calculations for organic optoelectronic materials
1. Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations
T. Fujita, Y. Noguchi, T. Hoshi, J. Chem. Phys. 151 (2019) 114109.
2. Numerical aspect of large-scale electronic state calculation for ﬂexible device material
T. Hoshi, H. Imachi, A. Kuwata, K. Kakuda, T. Fujita, H Matsui, Japan J. Indust. Appl. Math.
36 (2019) 685.
FUKUSHIMA, Tetsuya [ 5000 (B), 500 (C) ] (372)— Data-driven materials design for new functional high entropy alloys
1. Theoretical prediction of maximum Curie temperatures of Fe-based dilute magnetic semiconductors by ﬁrst-principles calculations
T. Fukushima, H. Shinya, A. Masago, K. Sato and H. Katayama-Yoshida: Appl. Phys. Exp. 12(2019) 063006
2. Experimental veriﬁcation of the origin of positive linear magnetoresistance in CoFe(V1 − xMnx)Si
Heusler alloys
S. Yamada, S. Kobayashi, A. Masago, L. S. R. Kumara, H. Tajiri, T. Fukushima, S. Abo, Y.
Sakuraba, K. Hono, T. Oguchi, and K. Hamaya: Phys. Rev. B 100 (2019) 195137
3. High Curie temperature in Eu-doped GaN caused by volume-compensated Ga-vacancy
A. Masago, H. Shinya, T. Fukushima, K. Sato, and H. Katayama-Yoshida: AIP Advances 10(2020) 025216
4. Valence states and the magnetism of Eu ions in Eu-doped GaN
T. Nunokawa, Y. Fujiwara, Y. Miyata, N. Fujimura, T. Sakurai, H. Ohta, A. Masago, H. Shinya,
T. Fukushima, K. Sato, and H. Katayama-Yoshida: J. Appl. Phys. 127 (2020) 083901
GOHDA, Yoshihiro [ 5000 (B), 500 (C) ] (99)
— First-principles study of magnetic-material interfaces
1. First-principles study on surface stability and interface magnetic properties of SmFe12
Y. Ainai, T. Shiozawa, Y. Tatetsu, and Y. Gohda: Appl. Phys. Express 13, 045502 (2020).
2. First-principles study of crystalline Nd-Fe alloys
Y. Ainai, Y. Tatetsu, A. Terasawa, and Y. Gohda: Appl. Phys. Express 13, 017006 (2020).
3. Enhancement of magnetoelectric coupling by insertion of Co atomic layer into Fe3 Si/BaTiO3 (001)interfaces identiﬁed by ﬁrst-principles calculations
Y. Hamazaki and Y. Gohda: J. Appl. Phys. 126, 233902 (2019).
4. Great Diﬀerences between Low-Temperature Grown Co2 FeSi and Co2 MnSi Films on SingleCrystalline Oxides
K. Kudo, Y. Hamazaki, S. Yamada, S. Abo, Y. Gohda, and K. Hamaya: ACS Appl. Electron.
Mater. 1, 2371 (2019).
5. Eﬃcient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants
Using Localized Basis Set
A. Terasawa, M. Matsumoto, T. Ozaki, and Y. Gohda: J. Phys. Soc. Jpn. 88, 114706 (2019).
HOSHI, Takeo [ 10000 (B), 1000 (C) ] (76)
— Massively parallel electronic structure calculation and data-driven science for next-generation supercomputers
1. Kω –Open-source library for the shifted Krylov subspace method
Takeo Hoshi, Mitsuaki Kawamura, Kazuyoshi Yoshimi, Yuichi Motoyama, Takahiro Misawa,
Youhei Yamaji, Synge Todo, Naoki Kawashima, Tomohiro Sogabe: arXiv:2001.08707
2. Two-stage data-analysis method for total-reﬂection high-energy positron diﬀraction (TRHEPD)

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3.

4.

5.

6.

7.

8.

9.

Kazuyuki Tanaka, Izumi. Mochizuki, Takashi Hanada, Ayahiko Ichimiya, Toshio Hyodo, andTakeo Hoshi: Submitted; Preprint:https://arxiv.org/abs/2002.12165
Development of data-analysis software for total-reﬂection high-energy positron diﬀraction (TRHEPD)
Kazuyuki Tanaka, Takeo Hoshi, Izumi Mochizuki, Takashi Hanada, Ayahiko Ichimiya, Toshio Hyodo: Acta. Phys. Pol. A 137, 188-192 (2020).
An a posteriori veriﬁcation method for generalized Hermitian eigenvalue problems in large-scale
electronic state calculations
Takeo Hoshi, Takeshi Ogita, Katsuhisa Ozaki, Takeshi Terao: J. Comp. Appl. Math. 376,
112830/1-13 (2020).
Charge-Transfer Excited States in the Donor/Acceptor Interface from Large-Scale GW Calculations
Takatoshi Fujita, Yoshifumi Noguchi, Takeo Hoshi: J. Chem. Phys. 151, 114109/1-8 (2019).
EigenKernel - A middleware for parallel generalized eigenvalue solvers to attain high scalability
and usability
Kazuyuki Tanaka, Hiroto Imachi, Tomoya Fukumoto, Akiyoshi Kuwata, Yuki Harada, Takeshi
Fukaya, Yusaku Yamamoto, Takeo Hoshi: Japan J. Indust. Appl. Math 36, 719-742 (2019).
Numerical aspect of large-scale electronic state calculation for ﬂexible device material
Takeo Hoshi, Hiroto Imachi, Akiyoshi Kuwata, Kohsuke Kakuda, Takatoshi Fujita, Hiroyuki Matsui: Japan J. Indust. Appl. Math 36, 685-698 (2019).
Recent progress in large-scale electronic state calculations and data-driven sciences
Takeo Hoshi and Satoshi Ito: Chap. 14 of Handbook of Silicon Based MEMS Materials andTechnologies 3rd Ed., Elsevier (2020).
Numerical methods for large scale electronic state calculation on supercomputer
Takeo Hoshi, Yusaku Yamamoto, Tomohiro Sogabe, Kohei Shimamura, Fuyuki Shimojo, Aiichiro
Nakano, Rajiv Kalia, Priya Vashishta: Chap. 15 of 21st Century Nanoscience - A Handbook:
Nanophysics Sourcebook (Volume One), CRC Press (2019).

IITAKA, Toshiaki [ 10000 (B), 1000 (C) ] (379)— Order-disorder transition in the superhigh-pressure phase of Mg2SiO4IMADA, Masatoshi [ 20000 (B), 2000 (C) ] (197)— Studies on Quantum Spin Liquids in Materials with Strong Spin-Orbit Interaction— Studies on quantum spin liquids in molecular conductors based on ﬁrst-principles Hamiltonian
1. Charge dynamics of correlated electrons: Variational description with inclusion of composite
fermions
Kota Ido, Masatoshi Imada, Takahiro Misawa: Phys. Rev. B 101 (2020) 075124.
2. Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor
Takahiro Ohgoe, Motoaki Hirayama, Takahiro Misawa, Kota Ido, Youhei Yamaji, Masatoshi
Imada: Phys. Rev. B 101 (2020) 045124.
3. Eﬀective Hamiltonian for cuprate superconductors derived from multiscale ab initio scheme withlevel renormalization
Motoaki Hirayama, Takahiro Misawa, Takahiro Ohgoe, Youhei Yamaji, Masatoshi Imada: Phys.
Rev. B 99 (2019) 245155.
4. Ab initio derivation of an eﬀective Hamiltonian for the La2 CuO4 /La1 .55Sr0 .45CuO4 heterostructure
Terumasa Tadano, Yusuke Nomura, Masatoshi Imada: Phys. Rev. B 99 (2019) 155148.
KAWAKATSU, Toshihiro [ 20000 (B), 2000 (C) ] (378)— Multiscale simulations on complex multiphase ﬂows
1. Coupling Finite Element Method with Large Scale Atomic/Molecular Massively Parallel Simulator(LAMMPS) for Hierarchical Multiscale Simulations
T. Murashima, S. Urata, S. Li: Euro. Phys. J. B 92 (2019) 211.
2. ミクロスケールとマクロスケールのシミュレーション連成による高分子材料系のマルチスケールシ
ミュレーション
村島隆浩: 日本化学会情報化学部会誌 37 (2019) 87.

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3.
4.

Multiscale Modeling of Plasticity in Amorphous & Polymeric Materials
S. Li, S. Urata, T. Murashima: IACM Expressions 46 (2020) 10.
Lagrangian Multiscale SImulation of Complex Fluids. I.
Y. Morii, T. Kawakatsu: to be submitted.

KAWASHIMA, Naoki [ 20000 (B), 2000 (C) ] (239)— Application of Tensor Network Method to Condensed Matter Physics
1. Tensor network wavefunction of S = 1 Kitaev spin liquids
Hyun-Yong Lee, Naoki Kawashima, and Yong Baek Kim:arXiv:1911.07714
2. Boundary conformal spectrum and surface critical behavior of classical spin systems:A tensor
network renormalization study
Shumpei Iino, Satoshi Morita, and Naoki Kawashima: Phys. Rev. B 101, 155418 (2020)
3. Magnetic ﬁeld induced quantum phases in a tensor network study of Kitaev magnets
Hyun-Yong Lee, Ryui Kaneko, Li Ern Chern, Tsuyoshi Okubo, Youhei Yamaji, Naoki Kawashima
and Yong Baek Kim: Nature Communications 11, 1639 (2020)
4. Abelian and non-Abelian chiral spin liquids in a compact tensor network
Hyun-Yong Lee, Ryui Kaneko, Tsuyoshi Okubo, Naoki Kawashima: Phys. Rev. B 101, 035140(2020)
5. Thermal-transport studies of kagom antiferromagnets
Minoru Yamashita, Masatoshi Akazawa, Masaaki Shimozawa, Takasada Shibauchi, Yuji Matsuda,
Hajime Ishikawa, Takeshi Yajima, Zenji Hiroi, Migaku Oda, Hiroyuki Yoshida, Hyun-Yong Lee,
Jung Hoon Han and Naoki Kawashima: J. Phys: Condens. Matter 32, 074001(11pp) (2019)
6. Entropy Governed by the Absorbing State of Directed Percolation
Kenji Harada and Naoki Kawashima: Phys. Rev. Lett. 123, 090601 (2019)
7. Boundary Tensor Renormalization Group
Shumpei Iino, Satoshi Morita, and Naoki Kawashima: Phys. Rev. B 100, 035449 (2019)
8. Gapless Kitaev Spin Liquid to Classical String Gas through Tensor Networks
Hyun-Yong Lee, Ryui Kaneko, Tsuyoshi Okubo, and Naoki Kawashima: Phys. Rev. Lett. 123,
087203 (2019)9. Tensor-Ring Decomposition with Index-Splitting
Hyun-Yong Lee and Naoki Kawashima: J. Phys. Soc. Jpn. 89, 054003 (2020)
KOHYAMA, Masanori [ 20000 (B), 2000 (C) ] (360)— First-Principles Phase Field Mapping
1. A ﬁrst-principles phase ﬁeld method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter
Swastibrata Bhattacharyya, Ryoji Sahara, and Kaoru Ohno: Nature Communications 10 (2019)3451.
2. Clear evidence of element partitioning eﬀects in a Ti-6Al-4V alloy by the ﬁrst-principles phaseﬁeld method
Thi Nu Pham, Kaoru Ohno, Riichi Kuwahara, and Swastibrata Bhattacharyya: J. Phys.: Cond.
Mat. ￥bf 32 (2020) 264001.
MATUBAYASI, Nobuyuki [ 5000 (B), 500 (C) ] (381)— Development of calculation method of chemical potential for long-chain polymer melt using all-atom
molecular dynamics simulation
1. Chain-Increment Method for Approaching the Chemical Potential of a Polymer with All-AtomModel
K. Yamada and N. Matubayasi: Macromolecules 53 (2020) 775.
MISAWA, Takahiro [ 10000 (B), 1000 (C) ] (366)— Numerical Study of Quantum Spin Liquid in Organic Conductors using Ab initio Calculation— Development of numerical method for calculating dynamical structure factors based on many-variablevariational Monte Carlo method
1. Eﬀective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with435

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2.
3.
4.
5.

6.

7.

level renormalization
Motoaki Hirayama, Takahiro Misawa, Takahiro Ohgoe, Youhei Yamaji, and Masatoshi Imada:
Phys. Rev. B 99, 245155 (2019).
Real-time evolution and quantized charge pumping in magnetic Weyl semimetals
Takahiro Misawa, Ryota Nakai, and Kentaro Nomura : Phys. Rev. B 100, 155123 (2019).
Spin nematics in frustrated spin-dimer systems with bilayer structure
Toshiya Hikihara, Takahiro Misawa, and Tsutomu Momoi : Phys. Rev. B 100, 214414 (2019).
Semi-quantized Spin pumping and Spin-orbit torques in topological Dirac Semimetals
Takahiro Misawa and Kentaro Nomura : Scientiﬁc Reports 9, 19659 (2019).
Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor
Takahiro Ohgoe, Motoaki Hirayama, Takahiro Misawa, Kota Ido, Youhei Yamaji and Masatoshi
Imada : Phys. Rev. B 101, 045124 (2020).
Charge dynamics of correlated electrons: Variational description with inclusion of composite
fermions
Kota Ido, Masatoshi Imada, and Takahiro Misawa : Phys. Rev. B 101, 075124 (2020).
Correlation eﬀects on the magnetization process of the Kitaev model
Kota Ido and Takahiro Misawa : Phys. Rev. B 101, 045121 (2020).

MIYAKE, Takashi [ 6000 (B), 0 (C) ] (376)— High performance permanent magnets and magnetic materials
1. Cerium as a possible stabilizer of ThMn12-type iron-based compounds: A ﬁrst-principles studya
Yosuke Harashima, Taro Fukazawa, and Takashi Miyake: Scripta Materialia 179 (2020) 12.
2. Adjusting the descriptor for a crystal structure search using Bayesian optimizationa Nobuya Sato,
Tomoki Yamashita, Tamio Oguchi, Koji Hukushima and Takashi Miyake: Phys. Rev. Mater. 4(2020) 033801.
3. Thermal decomposition of ThMn12 -type phase and its optimum stabilizing elements in SmFe12based alloys I. Dirba, Y. Harashima, H. Sepehri-Amin, T. Ohkubo, T. Miyake, S. Hirosawa, K.
Hono: J. Alloy Compounds 813 (2020) 152224.
4. Bayesian optimization of chemical composition: a comprehensive framework and its application
to RFe12 -type magnet compounds
Taro Fukazawa, Yosuke Harashima, Zhufeng Hou and Takashi Miyake: Phys. Rev. Mater. 3(2019) 053807.
5. Ensemble learning reveals dissimilarity between rare-earth transition-metal binary alloys withrespect to the Curie temperature
Duong-Nguyen Nguyen, Tien-Lam Pham, Viet-Cuong Nguyen, Hiori Kino, Takashi Miyake, HieuChi Dam: J. Phys. Materials 2 (2019) 034009.
NOGUCHI, Hiroshi [ 10000 (B), 1000 (C) ] (241)— Molecular Dynamics Simulation of Complex Fluids
1. Eﬀects of Cavitation on Karman Vortex Behind Circular-Cylinder Arrays: A Molecular Dynamics
Study
Y. Asano, H. Watanabe, and H. Noguchi: J. Chem. Phys. 152, 034501 (2020).
2. 分子動力学計算による複雑流体中のカルマン渦の解析
浅野 優太, 渡辺 宙志, 野口 博司: 分子シミュレーション研究会会誌 アンサンブル 22, 157 (2020).
OGUCHI, Tamio [ 5000 (B), 0 (C) ] (374)— Electron Theory on Secondary-Battery Materials
1. First-Principles Study of Na-Ion Battery Performance and Reaction Mechanism of Tin Sulﬁde as
Negative ElectrodeHiroki Kotaka, Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, and Tamio Oguchi, Chem.
Rec. 19, 811 (2019).
2. First-Principles Study of X-Ray Absorption Spectra in NaFeSO4 F for Exploring Na-Ion Battery
Reactions
Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, and Tamio Oguchi, J. Phys. Soc. Jpn. 88,
124709 (2019).

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3.

4.

Amorphous xNaF-FeSO4 Systems (1 ≤ x ≤ 2) with Excellent Cathode Properties for Sodium Ion
Batteries
A. Kitajou, H. Momida, T. Yamashita, T. Oguchi, and S. Okada, ACS Appl. Energy Mater. 2,5968 (2019).
Signiﬁcant Role of Oxygen Redox Reaction with O2 -Release in Li-Excess Cation-Disordered RockSalt Cathodes Li2+2x Mn1−x Ti1−x O4 : First-Principles Calculations
Motoyuki Hamaguchi, Hiroyoshi Momida, and Tamio Oguchi, Electrochimica Acta 330, 135286(2020).

OKAZAKI, Susumu [ 10000 (B), 1000 (C) ] (370)— Conversion and storage of energy - Fuel cells and secondary batteries: Research and development offundamental technologies of battery simulators
1. Hydrogen Permeation in Hydrated Perﬂuorosulfonic Acid Polymer Membranes: Eﬀect of Polymer
Crystallinity and Equivalent Weight
K. Takeuchi, A. Kuo, T. Hirai, T. Miyajima, S. Urata, S. Terazono, S. Okazaki, and W. Shinoda:
J. Phys. Chem. C, 123, 20628-20638 (2019)
2. Structure of Hydrated Crystal (Lc), Tilted Gel (Lβ ′ ), and Liquid Crystal (Lα) Phases of Linear
Alkylbenzene Sulfonate (LAS) Studied by X-ray Diﬀraction and Molecular Dynamics Simulation
K. Takeda, Y. Andoh, S. Shinoda, and S. Okazaki: Langmuir, 35, 9011-9019 (2019).
3. Molecular Behavior of Linear Alkylbenzene Sulfonate in Hydrated Crystal, Tilted Gel, and Liquid
Crystal Phases Studied by Molecular Dynamics Simulation
K. Takeda, Y. Andoh, S. Shinoda, and S. Okazaki: Langmuir, 35, 10877-10884 (2019).
4. Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether
K. Takeda, K. Fujimoto, N. Yoshii, and S. Okazaki: J. Comput. Chem., 40, 2722-2729 (2019).
5. Fast multipole method for three dimensional systems with periodic boundary condition in two
directions
N. Yoshii, Y. Andoh, S. Okazaki: J. Comput. Chem., 41, 940-948 (2020).
6. Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree
structure
Y. Andoh, N. Yoshii, S. Okazaki: J. Comput. Chem., 41, 1353-1367 (2020).
OSHIYAMA, Atsushi [ 20000 (B), 2000 (C) ] (44)— Exploration of new-functionality and high-performance semiconductor devices
1. Microscopic Identiﬁcation of Surface Steps on SiC by Density-Functional Calculations
K. Seino and A. Oshiyama: Proc. ICSRM2019
2. Energetics of the surface step and its morphology on the 3C-SiC(111) surface clariﬁed by thedensity-functional theory
K. Seino and A. Oshiyama: Appl. Phys. Exp. 13 (2020) 015506
3. Density-Functional Calculations for Structures and Energetics of Atomic Steps and their Implication for Surface Morphology on Si-face SiC Polar Surfaces
K. Seino and A. Oshiyama: Phys. Rev. B (2020) to be published4. A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by ﬁrst principles
molecular dynamics
K. M. Bui, M. Boero, K. Shiraishi and A. Oshiyama: Jpn. J. Appl. Phys. 59 (2020) SGGK04
5. Computational study of oxygen stability in vicinal m(10-10)-GaN growth by MOVPE
F. Shintaku, D. Yosho, Y. Kangawa, J.-I. Iwata, A. Oshiyama, K. Shiraishi, A. Tanaka aand H.
Amano: Appl. Phys. Exp. 13 (2020) 055507
6. Oxygen incorporation kinetics in vicinal m(10-10)-GaN growth by MOVPE
D. Yosho, F. Shintaku, Y. Inatomi, Y. Kangawa, J.-I. Iwata, A. Oshiyama, K. Shiraishi, A. Tanaka
and H. Amano: Phys. Sta. Solidi - Rapid Res. Lett. (2020) 2000142
OZAKI, Taisuke [ 10000 (B), 1000 (C) ] (383)— Study on thermodynamic properties and NOx redox reactions of ternary alloy nanoclusters by O(N)density functional calculations

437

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1.

Study on thermodynamic properties and NOx redox reactions of ternary alloy nanoclusters by
O(N) density functional calculations
S.-H. Hung, A. Hiroshi, Y. Osamu, and T. Ozaki, RSC Advances, in press.

SAITO, Susumu [ 5000 (B), 500 (C) ] ()— Materials design using B, C, and N for next-generation device
SHIBA, Hayato [ 10000 (B), 1000 (C) ] (363)— Molecular dynamics study of long-ranged ﬂuctuation and transport properties of electrolyte and glassy
liquids— Simulation of electrolyte liquids under constant potential bias
1. Local Density Fluctuation Governs the Divergence of Viscosity Underlying Elastic and Hydrodynamic Anomalies in a 2D Glass-Forming Liquid
H. Shiba, T. Kawasaki, and K. Kim: Phys. Rev. Lett. 123, 2655 (2019).
SUGINO, Osamu [ 10000 (B), 1000 (C) ] (361)— Priority project 5— energy conversion (chemical energy)
1. Nuclear quantum eﬀect for hydrogen adsorption on Pt(111)
L. Yan, Y. Yamamoto, M. Shiga, and O. Sugino: Phys. Rev. B 101, 165414 (2020)
2. Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO2 Surfaces
Y. Yamamoto, S. Kasamatsu, and O. Sugino: J. Phys. Chem. C 123, 19486 (2019)
TAKETSUGU, Tetsuya [ 5000 (B), 500 (C) ] (375)— Ab initio study toward abundant element nanocatalysts with less precious metals
1. Photo-Induced Pyramidal Inversion Behavior of Phosphines Involved with the Aggregation-Induced
Emission (AIE) Behavior
T. Machida, T. Iwasa, T. Taketsugu, K. Sada, and K. Kokado, Chemistry A European J., inpress.
2. Single-molecule resonance Raman eﬀect in a plasmonic nanocavity
R. B. Jaculbia, H. Imada, K. Miwa, T. Iwasa, M. Takenaka, B. Yang, E. Kazuma, N. Hayazawa,T. Taketsugu, and Y. Kim, Nature Nanotechnology, 15, (2020) 105.
3. Observations and theories of quantum eﬀects in proton transfer electrode processes
K. Sakaushi, A. Lyalin, and T. Taketsugu, Current Opinion in Electrochemistry, 19, (2020) 96.
4. Surface adsorption model calculation database and its application to activity prediction of heterogeneous catalysts
M. Kobayashi, H. Onoda, Y. Kuroda, and T. Taketsugu, J. Comput. Chem. Jap. 18, (2019) 251.
5. Single-Phase Borophene on Ir(111): Formation, Structure and Decoupling from the Support
N. A. Vinogradov, A. Lyalin, T. Taketsugu, A. S. Vinogradov, and A. Preobrajenski, ACS Nano,
13, (2019) 14511.
6. Roles of silver nanoclusters in surface-enhanced Raman spectroscopy
T. Tsuneda, T. Iwasa, and T. Taketsugu, J. Chem. Phys. 151, (2019) 094102.
7. Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates
Y. Harabuchi, R. Tani, N. DeSilva, B. Njegic, M. S. Gordon, and T. Taketsugu, J. Chem. Phys.
151,(2019) 064104.
8. Additive-Dependent Iptycene Incorporation in Polyanilines: Insights into the Pentiptycene Clipping Eﬀect and the Polymerization Mechanism
W. S. Tan, T.-Y. Lee, S.-F. Tseng, Y.-F. Hsu, M. Ebina, T. Taketsugu, S.-J. Huang, and J.-S.
Yang, J. Chin. Chem. Soc. 66, (2019) 1141.
9. Synthesis of polyaminophosphonic acid-functionalized poly(glycidyl methacrylate) for the eﬃcientsorption of La(III) and Y(III)A. A. Galhoum, E. A. Elshehy, D. A. Tolan, A. M. El-Nahas, T. Taketsugu, K. Nishikiori, T.
Akashi, A. S. Morshedy, and E. Guibal, Chem. Eng. J. 375, (2019) 121932.
10. Suppression of Pyrite Oxidation by Ferric-catecholate Complexes: An Electrochemical Study
X. Li, M. Gao, N. Hiroyoshi, C. B. Tabelin, T. Taketsugu, and M. Ito, Minerals Eng. 138, (2019)
226.

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TOHYAMA, Takami [ 5000 (B), 500 (C) ] (369)— Cooperation Research with Big Experimental Facilities
1. Magnetic excitations in magnetization plateaus of a frustrated spin ladder
K. Sasaki, T. Sugimoto, T. Tohyama, and S. Sota: Phys. Rev. B 101, (2020) 144407.
2. Spin dynamics in the t-t′ -J model: Dynamical density-matrix renormalization group study
T. Tohyama, S. Sota, and S. Yunoki: submitted to Phys. Rev. B
YABANA, Kazuhiro [ 10000 (B), 1000 (C) ] (368)— Uniﬁed Photonic-Electronic Devices
YAMADA, Atsuo [ 5000 (B), 500 (C) ] (94)
— Dynamical analyses on electrolytes for Na-ion batteries
1. Sodium‐ and Potassium‐ Hydrate Melts Containing Asymmetric Imide Anions for High‐ Voltage
Aqueous Batteries
Q. Zheng, S. Miura, K. Miyazaki, S. Ko, E. Watanabe, M. Okoshi, C.‐ P. Chou, Y. Nishimura,
H. Nakai, T. Kamiya, T. Honda, J. Akikusa, Y. Yamada, A. Yamada: Angew. Chem. Int. Ed.
58 (2019) 2358.
YOSHIMI, Kazuyoshi [ 10000 (B), 1000 (C) ] (364, 388)
— Development of accuracy veriﬁcation method on analytic continuation results using cross validation
1. SpM: Sparse modeling tool for analytic continuation of imaginary-time Green s function
K. Yoshimi J. Otsuki, Y. Motoyama, M. Ohzeki, and H. Shinaoka: Comput. Phys. Commun.
244 (2019) 319.

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Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Doctor Theses
1.

ADACHI, Daiki
High-accuracy tensor renormalization group algorithms and their applications
The University of Tokyo, 2020-03

2.

ARAKI, Hiromu
Numerical study of higher order topological insulators by machine learning and Berry phases
Tsukuba University, 2020-03

3.

DOMON, Kaoru
Theory of novel excitonic order in the electron-hole systems with the multiple bands
Niigata University, 2020-03

4.

HAMAGUCHI, Motoyuki
First-Principles Investigations of Cation-Disordered Rock-Salt Type Oxides for Li-Ion Battery
CathodesOsaka University, 2020-03

5.

KANEKO, Kazuya
Quantum information-theoretic study of complexity in chaotic many-body dynamics
The University of Tokyo, 2020-03

6.

KATO, Daichi
Many-Variable Variational Monte Carlo Study of Unconventional Superconductivity in Multiband
Systems
Osaka University, 2020-03

7.

MANAF, Muhamad Nasruddin
Electronic Structure Calculation of Muonium in SiliconKanazawa University, 2019-09

8.

MINAMI, Susumu
First-Principles Study of Magneto-Thermoelectric Properties in Ferromagnetic Heusler Alloys
Kanazawa University, 2020-03

9.

MISHCHENKO, Petr
Quantum Monte Carlo study of the extended Kitaev models
The University of Tokyo, 2020-03

10. MIYAZAKI, Kasumi
Molecular simulation study on microscopic electrochemical stability of lithium-ion battery electrolyte
The University of Tokyo, 2020-03
11. MIYAZAKI, Yusuke
Molecular dynamics study of membrane pore formation induced by antimicrobial peptides
Nagoya University, 2020-03
12. OKAUE, Daijiro
Interfacial Polarization Eﬀects of Ionic-Liquid Dielectrics on Carrier Transports in Electric Double
Layer Organic Field Eﬀect Transistors
Osaka University, 2020-03

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13. PARDEDE, IndraFirst-principles design of magnetic anisotropy in nanostructures by electric-ﬁeld, strain, and metalalloying
Kanazawa University, 2019-09
14. SAMPEI(UCHIDA), Kazuki
Electron Emission and Atom Evaporation under Femtosecond Laser Pulses Studied by TimeDependent Density Functional Theory
Tokyo University of Science, 2020-03
15. UEMATSU, Kazuki
Randomness-induced universal quantum spin liquids in frustrated magnets – Cooperation of frustration and randomness in quantum magnets –Osaka University, 2020-03
16. WELLA, Sasfan Arman
DFT Study of the Adsorption States of an Organic Molecule Overlayer and a Single Platinum
Atom on Graphene
Osaka University, 2019-09

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Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Master Theses
1.

AINAI, Yuta
First-principles study on structures of Nd-Fe alloys
Tokyo Institute of Technology, 2020-03

2.

BABA, Keita
Electronic states of Si(111)-B surfaces with metallic adatoms
Tokyo Institute of Technology, 2020-03

3.

CHO, Sanghun
Theory of tunneling currents at Si-p/n junctions with potential modulations
Chiba University, 2020-03

4.

KONDO, Chihiro
Measurement of entanglement entropy by ground-state quantum Monte Carlo method
The University of Tokyo, 2020-03

5.

HAMAZAKI, YasunariFirst-principles calculations of magnetoelectric eﬀects at ferromagnetic-Heusler-alloy/BaTiO3 interfaces
Tokyo Institute of Technology, 2020-03

6.

HARA, Soichiro
Theoretical Calculations on Defect Properties of Two-Dimensional Topological Insulator W2 CO2The University of Tokyo, 2020-03

7.

HORI, AkihiroFirst-principles Study of Thermal Conductivity in Half-Heusler Thermoelectric Materials
Kanazawa University, 2020-03

8.

ICHIHASHI, Kodai
Role of impurities in wide band-gap semiconductors: magnetism and optics
Yokohama National University, 2020-03

9.

INOUE, Kouki
Theoretical study for thermodynamic properties of the spherical Kagome system {W72 V30 }Tokyo University of Science, 2020-03

10. KIKUCHI, Asuka
Density Functional Theory Study on Water Clusters on Cu(110)
Osaka University, 2020-03
11. KINOSHITA, TakahiroFirst-principles Theoretical Study of Graphene Adsorption on Metal Surfaces Including Van Der
Waals Correction
Osaka University, 2020-03
12. KIYOZAWA, Fumihito
Theoretical prediction of crystal structure by energy regression utilizing sparse representation
The University of Tokyo, 2020-03
13. KOSHINO, Koichi
HCl gas sensing principle of porphyrin functionalized solid-state device442

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Yokohama National University, 2020-03
14. MASAKI, Rina
Calculation of photoelectron spectroscopy in Rashba systems
Ochanomizu University, 2020-03
15. MIYAZAKI, Ryota
Atomic Structures and Electronic States of Organic Semiconductors using Van Der Waals Density
Functional
Osaka University, 2020-03
16. MIZOO, Yoshiki
Microscopic theory for superconductivity in plutonium compounds: Analysis on the basis of a
two-orbital modelTokyo Metropolitan University, 2020-03
17. MORISHITA, Hirotaka
Structural Analysis of Ag-Adsorbed Si(001) Surface Using Neural Network Potentials
The University of Tokyo, 2020-03
18. MORIYAMA, Masaya
Stacking Eﬀect on Vacancy Stability of MoSe2
Shimane University, 2020-03
19. MURASE, Fumiya
Theoretical investigation of electrochemical promotion eﬀect in surface reaction of nitrogen
The University of Tokyo, 2020-03
20. NAKANO, Takashi
First-principles electronic structure calculations for the complexes of the screw dislocation and
Mg impurity in GaN
Nagoya University, 2020-03
21. NARUTA, Hiroki
Evaluation of entropy change associated with a formation of molecular networks in a ﬂuid
Ehime University, 2020-03
22. OCHIAI, Kesuke
appearing of ferromagnetism in Pt (100) ultra thin ﬁlms dependent on ﬁlm thickness
Keio University, 2020-03
23. OGINO, Takuhiro
Quantum phase transition in S = 1 two-leg XXZ spin-ladder systems with a four-spin interaction
The University of Tokyo, 2020-03
24. OHARA, Kazuhisa
Improving activity of dihydrofolate reductase by theoretical saturation mutagenesis
The University of Tokyo, 2020-03
25. SAITOH, Rikio
Ocygen storage property change of Ca2 AlMnO5+δ by element substitution
Hokkaido University, 2020-03
26. SANO, Mio
Studies toward the development of an interleukin-33 responsible for allergic asthma

443

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

The University of Tokyo, 2020-03
27. SASAKI, Shu
First-principles study of magnetic structures in manganese hydride
The University of Tokyo, 2020-03
28. SHIMIZU, Makoto
Spin ﬂuctuation theory for pressure and doping eﬀects in iron-based superconductors
Okayama University, 2020-03
29. SHIOZAWA, Tomoharu
Development of ﬁrst-principles method to evaluate magnetic refrigerants
Tokyo Institute of Technology, 2020-03
30. SHIRAISHI, Yuto
Charging-induced formation of ferroelectric orthorhombic HfO2: ﬁrst-principles study
Chiba University, 2020-03
31. SHIROTA, Riku
Study of magnetic compounds doped with impurities using ﬁrst principles calculations
Yokohama National University, 2020-03
32. SUDO, Kaori
Theoretical Study of Isotope Eﬀects on the Elastic Constants of Diamond
Osaka University, 2020-03
33. TACHI, Kyosuke
Global thermodynamics for inhomogeneous systems under extend force and heat conduction
Ibaraki University, 2020-03
34. TAKAMIZAWA, Taichi
Theoretical study of electronic and magnetic properties in thin ﬁlms of Weyl semimetals
The University of Tokyo, 2020-03
35. TAKAYA, Kei
Aridity dependence of the characteristic bifurcation angle in a model drainage network.
Osaka University, 2020-03
36. TAKEUCHI, Yuki
Magnetism in the double exchange model on the quasiperodic latticeTokyo Institute of Technology, 2020-03
37. TANAKA, Yoko
Theoretical study on electrical conduction properties of higher-order topological insulators
Ochanomizu University, 2020-03
38. TARUOKA, Yushi
First-Principles Calculations on Defects in Fe Based Sueprconductor LiFeAs
The University of Tokyo, 2020-03
39. TERASAKI, Tomoaki
Density functional theory study of formic acid dehydrogenation reaction activity of metal clusters
on light-element doped graphene
Hokkaido University, 2020-03

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40. USHIKI, Ryota
Theoretical analysis of diﬀusion mechanism of highly concentrated organic electrolytes for secondary batteries
The University of Tokyo, 2020-03
41. WATANABE, Kei
Growth of density ﬂuctuations during phase separation toward nucleation or spinodal decomposition
Ehime University, 2020-03
42. WATANABE, Takeru
The characteristic bifurcation angle in a nonlinear growth network model.
Osaka University, 2020-03
43. WICAKSONO, Yusuf
Theory on controlling the opening and closing of gapped Dirac cone in Ni/Graphene/Ni nanostructure
Osaka University, 2019-09
44. WU, Yan
Study of Defects in GaN with High-Dimensional Neural Network Potential
The University of Tokyo, 2019-09
45. YAMADE, Takufumi
Femtosecond Carrier Dynamics in Rare-earth Monooxide Thin Films
University of Fukui, 2020-03
46. YAMAGUCHI, Kotaro
Fist-principles study of Ni3Al surfaces
Kagoshima University, 2020-03
47. YAMAUCHI, Takuya
First-principles Theoretical Study on Oxygen Reduction Reaction over Pt(111)
Osaka University, 2020-03
48. YASUDA, Hironori
Theoretical study of spontaneous inversion symmetry breaking in a spin-orbital coupled metal
Cd2 Re2 O7
The University of Tokyo, 2020-03
49. YATA, Kohei
Study of VO diﬀusion barrier in SiO2 with lattice constant modulation
Shimane University, 2020-03
50. ZHOU, Ling
First-Principles Calculation of Electron and Phonon Properties of α-MoO3
The University of Tokyo, 2019-09445