Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

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PUBLICATION LIST

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

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

2 ISSP Joint Research Projects◦ B–E classes
ADACHI, Kyosuke [ B class; 700 (B), 100 (C) ] (311)— Multi-component phase separation dynamics of proteins
AKASHI, Ryosuke [ B class; 600 (B), 100 (C) ] (312)— Solution of the Eliashberg equation with the electron-electron Coulomb interaction
1. Revisiting homogeneous electron gas in pursuit of properly normed ab initio Eliashberg theory
R. Akashi Physical Review B 105, 104510 (2022).
DOI:10.1103/PhysRevB.105.104510

AOYAMA, Kazushi [ B class; 900 (B), 180 (C) ] (291)— Magnetic ﬁeld eﬀect on a topological chiral order in breathing-kagome antiferromagnets— Topological chirality order and its stability in breathing-kagome antiferromagnets
1. Zero-Field Miniature Skyrmion Crystal and Chiral Domain State in Breathing-Kagome Antiferromagnets
K. Aoyama and H. Kawamura, J. Phys. Soc. Jpn. 92, (2023) 033701.
DOI:10.7566/JPSJ.92.033701
2.

Spin and thermal transport and critical phenomena in three-dimensional antiferromagnets
K. Aoyama, Phys. Rev. B 106, (2022) 224407.
DOI:10.1103/PhysRevB.106.224407

3.

Hedgehog lattice and ﬁeld-induced chirality in breathing-pyrochlore Heisenberg antiferromagnets
K. Aoyama and H. Kawamura, Phys. Rev. B 106, (2022) 064412.
DOI:10.1103/PhysRevB.106.064412

ARAI, Munehito [ C class; 6600 (B), 0 (C) ] (230)— Theoretical design of novel antibodies that inhibit disease-related protein-protein interactions— Theoretical design of novel proteins for medical and industrial applications
ARAI, Toyoko [ B class; 500 (B), 80 (C) ] (170)— RSDFT calculation of the force acting between a tip and a sample detected by noncontact atomic
force microscope382

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

ARAKI, Takeaki [ B class; 900 (B), 170 (C) ] (293, 294)
— Aggregation of polyelectrolytes in mixed solvents— Molecular modeling of ferroelectric nematic phase
ARIMA, Kenta [ B class; 700 (B), 170 (C) ] (305)— Calculation of electronic structures of graphene nanoribbons with wrinkles— Understanding electronic structures and reactivity of functional graphene sheets toward machining
catalyst
ARUGA, Tetsuya [ B class; 500 (B), 160 (C) ] (160, 162)
— In-plane interaction of conjugated molecules— Interaction of magnetic metal phthalocyanines with metal surfaces
BIN, Xu [ C class; 3400 (B), 400 (C) ] (108)— Machine learning based optimized polymer for thermal function materials
BUERKLE, Marius [ B,C class; 5600 (B), 550 (C) ] ()— Combining ﬁrst-principles quantum transport and deep learning to create a virtual experimental environment— First-principles computational study of nanocrystals for photovoltaic applications
BUI, VANPHO [ C class; 1400 (B), 0 (C) ] (130)— Study on the catalytic mechanism of RuTi alloy in catalyst referred etching method
DEKURA, Shun [ C,D class; 5200 (B), 640 (C) ] (79, 80, 81)— Elucidation of the mechanism of fast proton conduction based on proton tautomerism in molecular
crystals by using ﬁrst-principles calculations— First-principles calculations of electron correlation parameters to elucidate
pi-electron-proton coupled physical properties of the unconventional molecular conductors Cat-TTF analogues— Systematic elucidation of structure and electronic state of
pi-electron-proton coupled molecular conductors under pressure
1. Conjugation Length Eﬀect on the Conducting Behavior of Single-crystalline Oligo(3,4-ethylenedioxythiophene)(nEDOT) Radical Cation Salts
R. Kameyama, T. Fujino, S. Dekura, H. Mori, Phys. Chem. Chem. Phys. 24, 9130 (2022).
DOI:10.1039/D2CP00250G
2.

Band-ﬁlling eﬀects in single-crystalline oligomer models for doped PEDOT: 3,4-ethylenedioxythiophene(EDOT) dimer salt with hydrogen-bonded inﬁnite sulfate anion chains
R. Kameyama, T. Fujino, S. Dekura, S. Imajo, T. Miyamoto, H. Okamoto, H. Mori, J. Mater.
Chem. C 10, 7543 (2022).
DOI:10.1039/D2TC01216B

3.

Molecular Arrangement Control of [1]Benzothieno[3,2-b][1]benzothiophene (BTBT) via ChargeAssisted Hydrogen Bond
R. Akai, K. Oka, S. Dekura, H. Mori, N. Tohnai, Bull. Chem. Soc. Jpn. 95, 1178 (2022).
DOI:10.1246/bcsj.20220134

4.

Neutral Radical Molecular Conductors Based on a Gold Dimethoxybenzenedithiolene Complex
with and without Crystal Solvent
S. Yokomori, S. Dekura, A. Ueda, T. Higashino, H. Mori, Chem. Lett. 52, 25 (2023).
DOI:10.1246/cl.220446

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EGAMI, Yoshiyuki [ C class; 11400 (B), 950 (C) ] (55)
— First-principles electron-transport study on 2D layered material-based heterostructures— First-principles study on electron-transport properties of large scale atomic layered materials
1. Unique Electrical Signature of Phosphate for Speciﬁc Single-Molecule Detection of Peptide Phosphorylation
T. Harashima, Y. Egami, K. Homma, Y. Jono, S. Kaneko, S. Fujii, T. Ono, and T. Nishino, J.
Am. Chem. Soc. 144, 17449 (2022).
DOI:10.1021/jacs.2c05787

FUCHIZAKI, Kazuhiro [ C class; 2600 (B), 0 (C) ] (269)— Kinetics of phase transition and polyamorphism
1. Can weight hysteresis in a neural network judge the continuity/discontinuity of a phase transition?
K. Nakamura and K. Fuchizaki, submitted to J. Phys. A.

FUJI, Yohei [ B class; 700 (B), 180 (C) ] (303)— Numerical investigation of universality classes in measurement-induced phase transitions
1. Charge ﬂuctuation and charge-resolved entanglement in a monitored quantum circuit with U (1)symmetry
H. Oshima and Y. Fuji, Phys. Rev. B 107, 014308 (2023).
DOI:10.1103/PhysRevB.107.014308

FUJII, Susumu [ C class; 2800 (B), 0 (C) ] (267)— Systematic searches for grain boundary structures and structure-based prediction of multiple properties
FUJIMOTO, Yoshitaka [ C class; 600 (B), 0 (C) ] (164)— Atomic structures and electronic properties of nanocarbon-based materials
1. Theoretical study on quantum transport of carbon nanotubes for detecting toxic molecules: The
role of dopants
Y. Fujimoto, Journal of Electrochemical Science and Engineering 12, 431 (2022).
2.

First-Principles Theoretical Design of Graphene-Based Field Eﬀect Transistors
Y. Fujimoto, Advanced Nanoscale MOSFET architectures: Current Trends and Future Perspectives, Accepted.

FUJINO, Tomoko [ C class; 1200 (B), 0 (C) ] (204)— Electronic structures of EDXT oligomers in charge transfer salts: estimation of intramolecular andintermolecular Coulomb repulsion energy
1. Ambipolar Nickel Dithiolene Complex Semiconductors: from One- to Two-dimensional Electronic
Structures based upon Alkoxy Chain Lengths
M. Ito, T. Fujino*, L. Zhang, S. Yokomori, T. Higashino, R. Makiura, K. J. Takeno, T. Ozaki, H.
Mori*, J. Am. Chem. Soc. 145, 2127 (2023).
DOI:10.1021/jacs.2c08015
2.

Band-ﬁlling Eﬀects in Single-crystalline Oligomer Models for Doped PEDOT: 3,4-Ethylenedioxythiophene(EDOT) Dimer Salt with Hydrogen-bonded Inﬁnite Sulfate Anion Chains
R. Kameyama, T. Fujino*, S. Dekura, S. Imajo, T. Miyamoto, H. Okamoto, H. Mori*, J. Mater.
Chem. C 10, 7543 (2022).
DOI:10.1039/D2TC01216B

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FUJISHIRO, Hiroki [ C class; 2800 (B), 0 (C) ] ()— Strained Band-Structure Engineering for Antimonide-Based Terahertz Transistors
FUKUDA, Jun-ichi [ B class; 800 (B), 80 (C) ] (302)— Calculation of ordered structures dynamics and optical properties of soft materials
1. Simulation of a cholesteric blue phase cell with large but ﬁnite thickness
J. Fukuda, Front. Soft Matter 2, 1011618 (2022).
DOI:10.3389/frsfm.2022.1011618

FUKUDA, Masahiro [ B class; 400 (B), 80 (C) ] (176)— AB type 2D materials database construction by DFT
1. Prediction of quaternary hydrides based on densest ternary sphere packings
Ryotaro Koshoji, Masahiro Fukuda, Mitsuaki Kawamura, and Taisuke Ozaki, Phys. Rev. Materials 6, 114802 (2022).
DOI:10.1103/PhysRevMaterials.6.114802
2.

Atomic arrangement of Si adatom on the Silicene/Ag(111) surface
Yuuki Adachi, Zhang Runnan, Wang Xinbo, Masahiro Fukuda, Taisuke Ozaki, Yoshiaki Sugimoto,Applied Surface Science, 157336 (2023).
DOI:10.1016/j.apsusc.2023.157336

Data Repository
OpenMX database of Atoms using standard basis sets
https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/openmx-database-of-atoms-using-standard-basissets
OpenMX database of bulks using standard basis set
https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/openmx-database-of-bulks-using-standard-basisset
Structure map of AB2 type 2D materials by high-throughput DFT calculations
https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/structure-map-of-ab2-type-2d-materials-by-highthroughput-dft-calculations
DOI:10.1039/D0MA00999G

FUKUDA, Tuneo [ C class; 400 (B), 0 (C) ] (184)— First-principles study of stability of Cu-Ni two-dimensional alloy
FUKUMOTO, Yoshiyuki [ B class; 800 (B), 0 (C) ] (306, 308)
— Numerical studies on thermodynamics and excitation spectra in Heisenberg antiferromagnets on thetriangular and kagome lattices— Numerical study of the eﬀect of large bond randomness on the magnetization process and magnetic
susceptibility in the spherical Kagome system {W72V30}
1. Eﬀects of bond-randomness and Dzyaloshinskii-Moriya interactions on the speciﬁc heat at low
temperatures of a spherical kagome cluster in {W72 V30 }M. Motohashi, K. Inoue, K. Morita, Y. Fukumoto, and H. Nakano, Prog. Theor. Exp. Phys.
2022, 113I01, (2022).

GOHDA, Yoshihiro [ C class; 6000 (B), 450 (C) ] (74)
— Control of magnetic anisotropy by strain and electric polarization at interfaces
1. Giant converse magnetoelectric eﬀect in a multiferroic heterostructure with polycrystalline Co 2 FeSi
S. Fujii, T. Usami, Y. Shiratsuchi, A.M. Kerrigan, A.M. Yatmeidhy, S. Yamada, T. Kanashima,

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R. Nakatani, V.K. Lazarov, T. Oguchi, Y. Gohda, and K. Hamaya, NPG Asia Mater. 14, 43(2022).
DOI:10.1038/s41427-022-00389-1
2.

√√
Superconductivity in a two monolayer thick indium ﬁlm on Si(111) 3 × 3-B
T. Ogino, I. Seo, H. Tajiri, M. Nakatake, S. Takakura, Y. Sato, Y. Hasegawa, Y. Gohda, K.
Nakatsuji, and H. Hirayama, Phys. Rev. B 106, 045423 (2022).
DOI:10.1103/PhysRevB.106.045423

3.

Origin of anisotropic magnetoresistance tunable with electric ﬁeld in Co 2 FeSi/BaTiO3 multiferroic
inetrfaces
S. Tsuna, R. Costa-Amaral, and Y. Gohda, J. Appl. Phys. 132, 234101 (2022).
DOI:10.1063/5.0128149

4.

First-principles phonon calculations of neodymium-magnet compounds
S. Tsuna and Y. Gohda, J. Appl. Phys. 133, 115103 (2023).
DOI:10.1063/5.0142945

5.

Structures of Sm-Cu intermetallics with Fe as subphase candidates in SmFe 12 -based permanent
magnets studied by ﬁrst-principles thermodynamics
S. Nishino and Y. Gohda, Jpn. J. Appl. Phys. 62, 030902 (2023).
DOI:10.35848/1347-4065/acc0b8

GOHLKE, Matthias [ C class; 3000 (B), 150 (C) ] (263)— Ground state and dynamical properties of the J1 J2 K-Heisenberg model on the square lattice
GONOME, Hiroki [ C class; 3800 (B), 550 (C) ] (104)— Study of the principle of photothermal conversion by ab initio calculations
HAGITA, Katsumi [ C class; 1000 (B), 150 (C) ] (286)— Eﬀect of chain crossing prohibition on phase-separated structure of block copolymers
1. Ring-Filling Eﬀect on StressStrain Curves of Randomly End-Linked Tetra-Arm Prepolymers
K. Hagita, T. Murashima, T. Ohkuma, H. Jinnai, Macromolecules 55, 6547 (2022).
DOI:10.1021/acs.macromol.2c00451
2.

Topological transition in multicyclic chains with structural symmetry inducing stress-overshootphenomena in multicyclic/linear blends under biaxial elongational ﬂow
T. Murashima, K. Hagita, T. Kawakatsu, Macromolecules 55, 9358 (2022).
DOI:10.1021/acs.macromol.2c01579

3.

Practical compatibility between self-consistent ﬁeld theory and dissipative particle dynamics
K. Hagita, T. Murashima, Polymer 269, 125733 (2023).
DOI:10.1016/j.polymer.2023.125733

4.

Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm-Star Block Copolymer
BlendsK. Hagita, T. Murashima, and T. Kawakatsu Macromolecules 55, 8021 (2022).
DOI:10.1021/acs.macromol.2c00500

5.

分子シミュレーションを用いたフェノール樹脂の構造-物性相関解析
首藤靖幸, 和泉篤士, 萩田克美, 柴山充弘ネットワークポリマー 43, 246 (2022).
DOI:10.11364/networkedpolymer.43.6 246

6.

Molecular Dynamics of Topological Barriers on the Crystallization Behavior of Ring Polyethylene

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Melts with Trefoil Knots
K. Hagita, T. Murashima, N. Sakata, K. Shimokawa, T. Deguchi, E. Uehara, and S. Fujiwara
Macromolecules 56, 15 (2023).
DOI:10.1021/acs.macromol.2c01843

HAMADA, Ikutaro [ C class; 8200 (B), 0 (C) ] (67)
— Density functional theory study of adsorption and reaction of molecules on metal surfaces— Density functional theory study of molecule/metal interfaces
1. Interaction of water with nitrogen-doped graphene
A. F. Z. Abidin and I. Hamada, Phys. Rev. B 105, 075416 (2022).
DOI:10.1103/PhysRevB.105.075416
2.

Comparative density functional theory study for predicting oxygen reduction activity of singleatom catalyst
A. F. Z. Abidin and I. Hamada, Surf. Sci. 724, 122144 (2022).
DOI:10.1016/j.susc.2022.122144

3.

Phonon dispersion of the organic semiconductor rubrene
K. Takada, K. Yoshimi, S. Tsutsui, K. Kimura, K. Hayashi, I. Hamada, S. Yanagisawa, N. Kasuya,
S. Watanabe, J. Takeya, and Y. Wakabayashi, Phys. Rev. B 105, 205205 (2022).
DOI:10.1103/PhysRevB.105.205205

Data Repository
Interaction of water with nitrogen-doped graphene
DOI:10.24435/materialscloud:6b-bc
Comparative density functional theory study for predicting oxygen reduction activity of single-atom
catalyst
DOI:10.24435/materialscloud:hv-yd

HAMAGUCHI, Satoshi [ C class; 8600 (B), 800 (C) ] ()— Study on plasma resistance of metal oxides
HAMAMOTO, Yuji [ C,D class; 4400 (B), 0 (C) ] (99, 100)
— First principles study of the adsorption structure of helicene on the Ag(111) surface— Global search for metastable structures of silicene on the Ag(111) surface by Gaussian process regression
1. Hybridization-Induced Image Potential States with Large Eﬀective Mass in Lead Phthalocyanine
Overlayers on Graphene
Y. Hamamoto, H. Sawada, S. A. Wella, K. Inagaki, I. Hamada, and Y. Morikawa, J. Phys. Chem.
C 126, 10855 (2022).
DOI:10.1021/acs.jpcc.2c01652

HARADA, KENJI [ C class; 1200 (B), 600 (C) ] (275)— Tensor data analysis by tensor network
HARASHIMA, Yosuke [ C class; 1000 (B), 0 (C) ] (150)— Exponent puzzle for metal-insulator transition in doped semiconductors
1. Systematic search for stabilizing dopants in ZrO2 and HfO2 using ﬁrst-principles calculations
Y. Harashima, H. Koga, Z. Ni, T. Yonehara, M. Katouda, A. Notake, H. Matsui, T. Moriya, M.
K. Si, R. Hasunuma, A. Uedono, and Y. Shigeta, IEEE Trans. Semicon. Man., accepted.
DOI:10.1109/TSM.2023.3265658

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HARUYAMA, Jun [ C class; 3200 (B), 400 (C) ] (110)— Electrochemical reaction analysis using density functional calculation + implicit solvation model 4
1. First-Principles Study for Water Adsorption Layers on Platinum Surface
J. Haruyama, T. Sugimoto, and O. Sugino Vacuum and Surface Science 65, 355 (2022).
DOI:10.1380/vss.65.1
2.

Eﬀect of Nitrogen Doping and Oxygen Vacancy on the Oxygen Reduction Reaction on the Tetragonal Zirconia(101) Surface
S. Muhammady, J. Haruyama, S. Kasamatsu, and O. Sugino, Vacuum and Surface Science 126,
15662 (2022).
DOI:10.1021/acs.jpcc.2c04132

3.

First-principles study of water adsorption monolayer on Pt(111): adsorption energy and secondorder nonlinear susceptibility
J. Haruyama, T. Sugimoto, and O. Sugino, submitted to Phys. Rev. Mater.

Data Repository
QE input for H20 adsorption monolayer system on Pt(111)https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/Pt111 H2O-monolayer

HASHIMOTO, Tamotsu [ C class; 1200 (B), 200 (C) ] (276)— Molecular dynamics simulation of BaTiO3 nano structure II
1. Domain structures in dielectric polarization vortex of BaTiO3 nanoclusters: A shell model molecular dynamics study
T. Hashimoto and H. Moriwake, Physica B, 656, 414768 (2023).
DOI:10.1016/j.physb.2023.414768
2.

Domain structures of rhombohedral BaTiO3 by a shell model
T. Hashimoto and H. Moriwake, submitted

HATSUGAI, Yasuhiro [ C class; 4400 (B), 350 (C) ] (249)— Numerical studies for science of bulk-edge correspondence and topological phases
1. Machine Learning Study on the Flat-Band States Constructed by Molecular-Orbital Representation with Randomness
T. Kuroda, T. Mizoguchi, H. Araki, and Y. Hatsugai J. Phys. Soc. Jpn. 91, 044703 (2022).
DOI:10.7566/JPSJ.91.044703
2.

Adiabatic continuity of the spinful quantum Hall states
K. Kudo and Y. Hatsugai Phys. Rev. B 106, 075120 (2022).
DOI:10.1103/PhysRevB.106.075120

3.

Observation of bulk-edge correspondence in topological pumping based on a tunable electric circuit
K. Yatsugi, T. Yoshida, T. Mizoguchi, Y. Kuno, H. Iizuka, Y. Tadokoro, and Y. Hatsugai Commun.
Phys. 5, 180 (2022).
DOI:10.1038/s42005-022-00957-5

4.

Higher-Order Topological Insulator on a Martini Lattice and Its Square Root Descendant
D. Matsumoto, T. Mizoguchi, and Y. Hatsugai J. Phys. Soc. Jpn. 92, 034705 (2023).
DOI:10.7566/JPSJ.92.034705

5.

Molecular-orbital representation with random U(1) variables

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

T. Mizoguchi and Y. Hatsugai Phys. Rev. B 107, 094201 (2023).
DOI:10.1103/PhysRevB.107.094201
6.

Reduction of one-dimensional non-Hermitian point-gap topology by interactions
T. Yoshida and Y. Hatsugai Phys. Rev. B 106, 205147 (2022).
DOI:10.1103/PhysRevB.106.205147

7.

Discriminant indicator with generalized rotational symmetry
H. Wakao, T. Yoshida, and Y. Hatsugai Phys. Rev. B 105, 214103 (2022).
DOI:10.1103/PhysRevB.105.214103

8.

Unconventional gapless semiconductor in an extended martini lattice in covalent honeycomb materials
T. Mizoguchi, Y. Gao, M. Maruyama, Y. Hatsugai, and S. Okada Phys. Rev. B 107, L121301(2023).
DOI:10.1103/PhysRevB.107.L121301

9.

Fate of exceptional points under interactions: Reduction of topological classiﬁcations
T. Yoshida and Y. Hatsugai Phys. Rev. B 107, 075118 (2023).
DOI:10.1103/PhysRevB.107.075118

10. A symmetry-protected exceptional ring in a photonic crystal with negative index media
T. Isobe, T. Yoshida, and Y. Hatsugai arXiv:2212.11090
11. Topological pump of SU(Q) quantum chain and Diophantine equation
Y. Hatsugai and Y. Kuno, arXiv:2210.11646

HAYAMI, Satoru [ C class; 5600 (B), 450 (C) ] (236)— Numerical simulations combined with machine learning to search for magnetic skyrmion in frustrated
magnets
1. Spin Conductivity Based on Magnetic Toroidal Quadrupole Hidden in Antiferromagnets
S. Hayamia and M. Yatsushiro, J. Phys. Soc. Jpn. 91, 063702 (2022).
DOI:10.1103/PhysRevB.105.155157
2.

Multifarious skyrmion phases in centrosymmetric trilayer magnets
S. Hayami, Phys. Rev. B 105, 184426 (2022).
DOI:10.1103/PhysRevB.105.184426

3.

Rectangular and square skyrmion crystals on a centrosymmetric square lattice with easy-axis
anisotropy
S. Hayami, Phys. Rev. B 105, 174437 (2022).
DOI:10.1103/PhysRevB.105.174437

4.

Antisymmetric thermopolarization by electric toroidicity
J. Nasu and S. Hayami, Phys. Rev. B 105, 245125 (2022).
DOI:10.1103/PhysRevB.105.245125

5.

Skyrmion crystal with integer and fractional skyrmion numbers in a nonsymmorphic lattice structure with the screw axis
S. Hayami, Phys. Rev. B 105, 224411 (2022).
DOI:10.1103/PhysRevB.105.224411

6.

Skyrmion crystal under D3h point group: Role of out-of-plane Dzyaloshinskii-Moriya interaction
S. Hayami and R. Yambe, Phys. Rev. B 105, 224423 (2022).

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DOI:10.1103/PhysRevB.105.224423
7.

Square skyrmion crystal in centrosymmetric systems with locally inversion-asymmetric layers
S. Hayami, J. Phys.: Condens. Matter 34, 365802 (2022).
DOI:10.1088/1361-648X/ac7bcb

8.

Nonlinear spin Hall eﬀect in PT-symmetric collinear mag- nets
S. Hayami, M. Yatsushiro, and H. Kusunose, Phys. Rev. B 106, 024405 (2022).
DOI:10.1103/PhysRevB.106.024405

9.

Nonlinear nonreciprocal transport in antiferromagnets free from spin-orbit coupling
S. Hayami and M. Yatsushiro, Phys. Rev. B 106, 014420 (2022).
DOI:10.1103/PhysRevB.106.014420

10. Stability of Skyrmion Crystal Phase in Centrosymmetric Distorted Triangular-Lattice Antiferromagnets
S. Hayami, J. Phys. Soc. Jpn. 91, 093701 (2022).
DOI:10.7566/JPSJ.91.093701
11. Magnetic Hedgehog Lattice in a Centrosymmetric Cubic Metal
S. Okumura, S. Hayami, Y. Kato, and Y. Motome, J. Phys. Soc. Jpn. 91, 093702 (2022).
DOI:10.7566/JPSJ.91.093702
12. Nonreciprocal Transport in Noncoplanar Magnetic Systems without Spin-Orbit Coupling, Net
Scalar Chirality, or Magnetization
S. Hayami and M. Yatsushiro, J. Phys. Soc. Jpn. 91, 094704 (2022).
DOI:10.7566/JPSJ.91.094704
13. Engineering a skyrmion crystal in ferromagnetic/antiferromagnetic bilayers based on magnetic
frustration mechanism
K. Okigami, R. Yambe, and, S. Hayami, J. Phys. Soc. Jpn. 91, 103701 (2022).
DOI:10.7566/JPSJ.91.103701
14. Ferroaxial moment induced by vortex spin texture
S. Hayami, Phys. Rev. B 106, 144402 (2022).
DOI:10.1103/PhysRevB.106.144402
15. Electric Ferro-Axial Moment as Nanometric Rotator and Source of Longitudinal Spin Current
S. Hayami, R. Oiwa, and H. Kusunose, J. Phys. Soc. Jpn. 91, 113702 (2022).
DOI:10.7566/JPSJ.91.113702
16. Skyrmion and vortex crystals in the Hubbard model
K. Kobayashi and S. Hayami, Phys. Rev. B 106, L140406 (2022).
DOI:10.1103/PhysRevB.106.L140406
17. Zero-ﬁeld skyrmion, meron, and vortex crystals in centrosymmetric hexagonal magnets
S. Hayami, J. Magn. Magn. Mater. 564, 170036 (2022).
DOI:10.1016/j.jmmm.2022.170036
18. Magnetic Toroidal Moment under Partial Magnetic Order in Hexagonal Zigzag-Chain Compound
Ce3 TiBi5
S. Hayami and H. Kusunose, J. Phys. Soc. Jpn. 91, 123701 (2022).
DOI:10.7566/JPSJ.91.123701
19. Eﬀective spin model in momentum space: Toward a systematic understanding of multiple-Q390

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

instability by momentum-resolved anisotropic exchange interactions
R. Yambe and S. Hayami, Phys. Rev. B 106, 174437 (2022).
DOI:10.1103/PhysRevB.106.174437
20. Orthorhombic distortion and rectangular skyrmion crystal in a centrosymmetric tetragonal host
S. Hayami, J. Phys.: Mater. 6, 014006 (2023).
DOI:10.1088/2515-7639/acab89
21. Stacking-dependent nonreciprocal transport in magnetic skyrmions
S. Hayami, J. Magn. Magn. Mater. 568, 170420 (2023).
DOI:10.1016/j.jmmm.2023.170420
22. Ferrochiral, antiferrochiral, and ferrichiral skyrmion crystals in an itinerant honeycomb magnet
R. Yambe and S. Hayami, Phys. Rev. B 107, 014417 (2023).
DOI:PhysRevB.107.014417
23. Multiple-Q instability under fourth-order inplane single-ion anisotropy
S. Hayami, J. Magn. Magn. Mater. 570, 170507 (2023).
DOI:10.1016/j.jmmm.2023.170507
24. Widely-sweeping magnetic ﬁeldtemperature phase diagrams for skyrmion-hosting centrosymmetric tetragonal magnets
S. Hayami and Y. Kato, J. Magn. Magn. Mater. 571, 170547 (2023).
DOI:10.1016/j.jmmm.2023.170547
25. Cluster Toroidal Multipoles formed by Electric-Quadrupole and Magnetic-Octupole Trimers: A
Possible Scenario for Hidden Orders in Ca5 Ir3 O12
S. Hayami and H. Kusunose, J. Phys. Soc. Jpn. 92, 033702 (2023).
DOI:10.7566/JPSJ.92.033702

HAYASAKA, Hiroshi [ B class; 400 (B), 70 (C) ] (330)— Atomistic model study on the coercivity mechanism of permanent magnets
1. Microscopic study on the angular dependence of coercivity at zero and ﬁnite temperatures
H. Hayasaka, M. Nishino, and S. Miyashita Phys. Rev. B 105, 224414 (2022).
DOI:10.1103/PhysRevB.105.224414
2.

Microscopic origin of coercivity enhancement by dysprosium substitution into neodymium permanent magnets
M. Nishino, H. Hayasaka, and S. Miyashita Phys. Rev. B 106, 054422 (2022).
DOI:10.1103/PhysRevB.106.054422

HIDA, Kazuo [ B class; 300 (B), 60 (C) ] (341)— Numerical Study of One Dimensional Frustrated Quantum Spin Systems
HIGUCHI, Yuji [ C class; 10200 (B), 900 (C) ] (219)— Correlation between the structure of charged phospholipid bilayer membrane and ion distribution bymulti-scale simulation— Structure and dynamics of charged phospholipid bilayer membrane and water molecules
HINUMA, Yoyo [ B class; 400 (B), 0 (C) ] (183)— Evaluating surface oxygen vacancy stability in complicated oxides for catalyst informatics
1. Trends in Surface Oxygen Formation Energy in Perovskite Oxides
Y. Hinuma, S. Mine, T. Toyao and K. Shimizu, ACS Omega 2022, 7, 18427

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DOI:10.1021/acsomega.2c00702

HIRATSUKA, Masaki [ B class; 500 (B), 80 (C) ] ()— Validation of a Machine Learning Method for Predicting Vibration Spectra
HIYAMA, Miyabi [ B class; 400 (B), 80 (C) ] (327)— Theoretical study for ﬁreﬂy bioluminescence substrate analogs and related molecules
HOSHI, Takeo [ C class; 3600 (B), 350 (C) ] (255)— HPC-based fusion of experiment analysis simulation and data-driven science
1. Two-stage data-analysis method for total-reﬂection high-energy positron diﬀraction (TRHEPD)
K. Tanaka, I. Mochizuki, T. Hanada, A. Ichimiya, T. Hyodo, and T. Hoshi, JJAP Conf. Series
9, 011301 (2023).
DOI:10.56646/jjapcp.9.0 011301
2.

Data-analysis software framework 2DMAT and its application to experimental measurements for
two-dimensional material structures
Y. Motoyama, K. Yoshimi, I. Mochizuki, H. Iwamoto, H. Ichinose, and T. Hoshi, Comp. Phys.
Commun. 280, 108465 (2022).
DOI:10.1016/j.cpc.2022.108465

3.

sim-trhepd-rheed Open-source simulator of total-reﬂection high-energy positron diﬀraction (TRHEPD)
and reﬂection high-energy electron diﬀraction (RHEED)
T. Hanada, Y. Motoyama, K. Yoshimi, and T. Hoshi, Comp. Phys. Commun. 277, 108371(2022).
DOI:10.1016/j.cpc.2022.108465

4.

Data-driven Sensitivity Analysis in Surface Structure Determination by Total-Reﬂection HighEnergy Positron Diﬀraction (TRHEPD)
T. Hoshi, I. Mochizuki, S. Tanaka, T. Hyodo, and K. Hukushima Photon Factory Highlights 2021,
46 (2022).

Data Repository
2DMAT Gallery
https://isspns-gitlab.issp.u-tokyo.ac.jp/2dmat-dev/2dmat-gallery

HOTTA, Takashi [ C class; 4200 (B), 0 (C) ] (199)— Research of Three-Channel Kondo Eﬀect Emerging from Holmium Ions
1. Eﬀect of Local Jahn-Teller Phonons on Quantum Critical Point in a Two-Orbital Anderson Model
Y. Matsumoto and T. Hotta, J. Phys. Soc. Jpn. 91, 124712 (2022).
DOI:10.7566/JPSJ.91.124712

HUKUSHIMA, Koji [ C class; 5800 (B), 300 (C) ] (234, 235)
— Molecular dynamics study of phase separation induced by binding molecules— Tensor renormalization-group study of random spin systems
1. Estimating Distributions of Parameters in Nonlinear State Space Models with Replica Exchange
Particle Marginal MetropolisHastings Method
H. Inoue, K. Hukushima, and T. Omori Entropy 24, 115 (2022).
2.

Phase transition in compressed sensing with horseshoe prior
Y. Nagano and K. Hukushima Phys. Rev. E 107, 034126 (2023).

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

3.

Statistical-mechanical Study of Deep Boltzmann Machine Given Weight Parameters after Training
by Singular Value Decomposition
Y. Ichikawa and K. Hukushima J. Phys. Soc. Jpn. 91, 114001 (2022).

4.

Absence of Phase Transition in Random Language Model
K. Nakaishi and K. Hukushima Phys. Rev. Res. 4, 023156 (2022).

IDO, Kota [ C class; 4600 (B), 450 (C) ] (242)— Stability of quantum spin liquids in frustrated quantum spin systems
IITAKA, Toshiaki [ C class; 1600 (B), 250 (C) ] (273)— Finite temperature calculation of quantum manybody system using random phase product state andneural network wavefunction
IKEDA, Hiroaki [ B class; 400 (B), 80 (C) ] ()— ﬁrst principles calculations in quantum liquid crystals
IKUHARA, Yuichi [ C class; 5800 (B), 0 (C) ] (82)
— Exploring singular atomic arrangements via ﬁrst-principles calculations— Molecular dynamics simulation of grain boundaries in perovskite oxide
IMADA, Masatoshi [ E class; 32000 (B), 2550 (C) ] (23)— Integrated spectroscopic studies by combining experimental data and high precision large-scale computation for strongly correlated electrons— Systematic ab initio studies on high temperature superconductivity of transition metal oxides
1. Unconventional exciton evolution from the pseudogap to superconducting phases in cuprates
A. Singh, H. Y. Huang, J. D. Xie, J. Okamoto, C. T. Chen, T. Watanabe, A. Fujimori, M. Imada,and D. J. Huang, Nat. Commun. 13, 7906 (2022).
DOI:10.1038/s41467-022-35210-82.

Ab initiolow-energy eﬀective Hamiltonians for the high-temperature superconducting cuprates
Bi2 Sr2 CuO6 , Bi2 Sr2 CaCu2 O8 , HgBa2 CuO4 , and CaCuO2
Jean-Baptiste Morée, M. Hirayama, M. T. Schmid, Y. Yamaji, and M. Imada, Phys. Rev. B
106, 235150 (2022).
DOI:10.1103/PhysRevB.106.235150

3.

Unconventional dual 1D-2D quantum spin liquid revealed by ab initio studies on organic solids
familyK. Ido, K. Yoshimi, T. Misawa, and M. Imada, npj Quantum Mater. 7, 48 (2022).
DOI:0.1038/s41535-022-00452-8

4.

Optimized implementation for calculation and fast-update of Pfaﬃans installed to the open-source
fermionic variational solver mVMC
R.-Q. G. Xu, T. Okubo, S. Todo, and M. Imada, Compt. Phys. Commun., 277, 108375 (2022).
DOI:10.1016/j.cpc.2022.108375

INAGAKI, Kouji [ B class; 400 (B), 80 (C) ] (175)— First-principles calculation of graphitization of diamond surface and its exfoliation process
INAOKA, Takeshi [ B class; 300 (B), 60 (C) ] (185)— Search and realization of novel electronic properties of surfaces and interfaces and of nanostructures
1. Formation of an iodine metallic band in the x-form phthalocyanine crystal
T. Inaoka, to be submitted.

393

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoISHIBASHI, Shoji [ C class; 2400 (B), 0 (C) ] (121)— Prediction of properties of organic ferroelectrics and piezoelectrics by ﬁrst-principles calculation
1. Competition of Polar and Antipolar States Hidden Behind a Variety of Polarization Switching
Modes in Hydrogen-Bonded Molecular Chains
S. Horiuchi, H. Minemawari, and S. Ishibashi, Mater. Horizons, Advance Article (2023).
DOI:10.1039/d2mh01530g

ISHIDA, Kunio [ C class; 2400 (B), 400 (C) ] ()— Initial dynamics of photoinduced cooperativity by quantized light
ISHII, Fumiyuki [ C class; 9800 (B), 450 (C) ] (60)
— Development of an accurate and eﬃcient method for calculating the anomalous Hall eﬀect— First-principles calculation of thermoelectric properties in atomic-layer and topological materials
1. First-principles LCPAO Approach to Insulators Under Finite Electric Fields with Forces
N. Yamaguchi and F. Ishii, Comput. Phys. Commun. 280 (2022) 108487.
2.

First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase
H. Sawahata, N. Yamaguchi, S. Minami, and F. Ishii, Phys. Rev. B, 107, (2023) 024404.

3.

First-principles study of anomalous Hall eﬀect and anomalous Nernst eﬀect in Fe 2 Si
T. Tominaga N. Yamaguchi, H. Sawahata, and F. Ishii, Jpn. J. Appl. Phys. 62, (2023) SD1019.

4.

Persistent spin helix on a diamond surface
H. P. Kadarisman, N. Yamaguchi, and F. Ishii, Appl. Phys. Express, 16 (2023) 023001.

ISOBE, Masaharu [ B class; 500 (B), 0 (C) ] (324)— Equilibration and glass transition in the dense hard sphere systems
1. Anomalous phase transition in self-propelled hard disk systems
N. Murase and M. Isobe, Proceedings of the 28th Symposium on Traﬃc Flow and Self-driven
Particles, 28, 9 (2021).

JESCHKE, Harald [ C class; 4800 (B), 0 (C) ] (247, 248)
— Fluctuation exchange approximation calculations for the superconducting transition temperatures andpairing symmetries of organic charge transfer salts
JOUTSUKA, Tatsuya [ C class; 1200 (B), 0 (C) ] (134)— Analyzing Reaction Mechanism of Charge Transfer in Catalysis by Electronic Structure Calcutions
1. Understanding the structure of Cu-doped MgAl2 O4 for CO2 hydrogenation catalyst precursor
using experimental and computational approaches
T. Joutsuka,* R. Hamamura, K. Fujiwara, T. Honma, M. Nishijima, and S. Tada, Int. J. Hydrog.
Energy 47, 21369 (2022).
DOI:10.1016/j.ijhydene.2022.04.295
2.

Active sites on Znx Zr1 − x O2 − x solid solution catalysts for CO2 -to-methanol hydrogenation
S. Tada, N. Ochiai, H. Kinoshita, M. Yoshida, N. Shimada, T. Joutsuka, M. Nishijima, T. Honma,
N. Yamauchi, Y. Kobayashi, and K. Iyoki, ACS Catal. 12, 7748 (2022).
DOI:10.1021/acscatal.2c01996

3.

Molecular Mechanism of Autodissociation in Liquid Water: Ab Initio Molecular Dynamics Simulations

394

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

T. Joutsuka, J. Phys. Chem. B 126, 24, 4565 (2022).
DOI:10.1021/acscatal.2c01996
4.

Catalysis of Surface Dispersed Cu2+ Species on t-ZrO2 : Square-Planar Cu Catalyzed CrossCoupling of Arylboronic Acid and Imidazole
M. Kondo, T. Joutsuka, K. Fujiwara, T. Honma, and S. Tada, Catal. Sci. Technol. 13, 2247
(2023).
DOI:10.1039/D3CY00024A

5.

Study of Cu-growth feature by selective low-pressure chemical vapor deposition using a CuI precursor
G. Toyoda, H. Kikuchi, S. Yamauchi, T. Joutsuka, T. Fuse, and Y. Kubota, Jpn. J. Appl. Phys.
62, SH1002 (2023).
DOI:10.35848/1347-4065/acc257

6.

Adsorption of CO2 on Amorphous and Crystalline Zirconia: A DFT and Experimental Study
T. Joutsuka and S. Tada, J. Phys. Chem. C 127, 6998 (2023).
DOI:10.1021/acs.jpcc.3c01185

KADOWAKI, Hiroaki [ B class; 400 (B), 70 (C) ] (329)— quantum pyrochrole magnet
KAGESHIMA, Hiroyuki [ C class; 1000 (B), 0 (C) ] (148)— Study on structural elementary excitations at solid surfaces and interfaces
1. First-principles study on silicon emission from interface into oxide during silicon thermal oxidation
H. Kageshima, T. Akiyama, and K. Shiraishi, Materials Science in Semiconductor Processing 162,
107527 (2023).
DOI:10.1016/j.mssp.2023.107527

KANEKO, Ryui [ B class; 1200 (B), 180 (C) ] (277, 279)
— Numerical study of quantum many-body scars in bosonic systems— Tensor-network study of the quench dynamics of the Kitaev model
1. Ground-state phase diagram of a spin-1/2 frustrated XXZ ladder
T. Ogino, R. Kaneko, S. Morita, and S. Furukawa, Phys. Rev. B 106, 155106 (2022).
DOI:10.1103/PhysRevB.106.155106
2.

Rényi entanglement entropy after a quantum quench starting from insulating states in a free boson
system
D. Kagamihara, R. Kaneko, S. Yamashika, K. Sugiyama, R. Yoshii, S. Tsuchiya, and I. Danshita,
Phys. Rev. A 107, 033305 (2023).
DOI:10.1103/PhysRevA.107.033305

3.

Dynamics of correlation spreading in low-dimensional transverse-ﬁeld Ising models
R. Kaneko, I. Danshita, arXiv:2301.01407.
DOI:10.48550/arXiv.2301.01407

KARIYADO, Toshikaze [ B class; 300 (B), 50 (C) ] (343)— Novel phenomena in mismatched multilayer systems: Search for new candidate materials and analysis
of electronic structures
1. Twisted bilayer BC3 : Valley interlocked anisotropic ﬂat bands
T. Kariyado, Phys. Rev. B 107, 085127 (2023).
DOI:10.1103/PhysRevB.107.085127

395

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoKASAMATSU, Shusuke [ E class; 14000 (B), 1100 (C) ] (51, 374)
— Understanding structure-property relationships of disordered materials using ﬁrst-principles based
high-throughput simulation framework
1. Facilitating ab initio conﬁgurational sampling of multicomponent solids using an on-lattice neuralnetwork model and active learning
S. Kasamatsu, Y. Motoyama, K. Yoshimi, U. Matsumoto, A. Kuwabara, and T. Ogawa, J. Chem.
Phys. 157, 104114 (2022).
DOI:10.1063/5.0096645
2.

Structural Analysis of Amorphous GeO2 under High Pressure Using Reverse Monte Carlo Simulations
K. Matsutani, A. Yamauchi, S. Kasamatsu, and T. Usuki J. Phys. Soc. Jpn. 91, 124601 (2022).
DOI:10.7566/JPSJ.91.124601

3.

Probing Local Environments of Oxygen Vacancies Responsible for Hydration in Sc-Doped Barium
Zirconates at Elevated Temperatures: In SituXray Absorption Spectroscopy, Thermogravimetry,and Active Learning Ab Initio Replica Exchange Monte Carlo Simulations
K. Hoshino, S. Kasamatsu, J. Hyodo, K. Yamamoto, H. Setoyama, T. Okajima, and Y. Yamazaki,
Chem. Mater. 35, 2289 (2023).
DOI:10.1021/acs.chemmater.2c02116

KATO, Takeo [ B class; 500 (B), 80 (C) ] (321)— Numerical Study of Spin Transport in Magnetic Junctions
1. Spin Hall magnetoresistance in quasi-two-dimensional antiferromagnetic-insulator/metal bilayer
systems
T. Ishikawa, M. Matsuo, and T. Kato, Phys. Rev. B 107, 054426 (2023).
DOI:10.1103/PhysRevB.107.054426

KATOW, Hiroki [ C class; 1000 (B), 0 (C) ] (146)— Development of First Principles methods for Light-Matter Interaction
1. First-Principles Study of the Optical Dipole Trap for Two-Dimensional Excitons in Graphane
H. Katow, R. Akashi, Y. Miyamoto, and S. Tsuneyuki, Phys. Rev. Lett. 129, 047401 (2022).
DOI:10.1103/PhysRevLett.129.047401

KAWAKATSU, Toshihiro [ C class; 6200 (B), 0 (C) ] (232)— Multiscale Flow Simulations on Complex Fluids Undergoing Phase Transition
KAWAMURA, Hikaru [ C class; 2400 (B), 0 (C) ] (272)— Novel order in frustrated magnets— Novelorderinfrustratedmagnets
1. Skyrmion crystal in the RKKY system on the two-dimensional triangular lattice
K. Mitsumoto and H. Kawamura, Phys. Rev. B 105, 094427(2022).
DOI:10.1103 /PhysRevB.105.094427
2.

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

3.

Spin Dynamics Simulation of the Z2 -vortex Fluctuations

396

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Y.P. Mizuta, K. Aoyama, K. Tomiyasu, M. Matsuura, and H. Kawamura, J. Phys. Soc. Jpn.
91, 035001 (2022).
DOI:10.7566/JPSJ.91.035001
4.

Hedgehog lattice and ﬁeld-induced chirality in breathing-pyrochlore Heisenberg antiferromagnets
K. Aoyama and H. Kawamura, Phys. Rev. B 106, 064412 (2022).
DOI:10.1103/PhysRevB.106.064412

5.

Zero-ﬁeld miniature skyrmion crystal and chiral domain state in breathing-kagome antiferromagnet
K. Aoyama and H. Kawamura, J. Phys. Soc. Jpn. 92, 033701 (2023).
DOI:10.7566/JPSJ.92.033701

KAWANO, Shoya [ B,D class; 1150 (B), 0 (C) ] (136, 138)
— First-principles calculation of oxygen defects on the surface of titanium dioxide TiO2
— Thermal conductivity calculation for high thermal conductive insulator
KAWASHIMA, Naoki [ E class; 35500 (B), 2750 (C) ] (214)— Loop-gas representation of classical and quantum statistical-mechanical models and its tensor-network
calculation
1. Non-monotonic behavior of the Binder parameter in discrete spin systems
H. Watanabe, Y. Motoyama, S. Morita, and N. Kawashima, Prog. Theor. Exp. Phys. 033A02(2023).
DOI:10.1093/ptep/ptad022
2.

TeNeS: Tensor Network Solver for Quantum Lattice Systems
Y. Motoyama, T. Okubo, K. Yoshimi, S. Morita, T. Kato, and N. Kawashima, Comput. Phys.
Commun. 279, 108437 (2022).
DOI:10.1016/j.cpc.2022.108437

3.

Reply to Comments on ”Universal and Non-Universal Correction Terms of Bose Gases in Dilute
Region: A Quantum Monte Carlo Study”
A. Masaki-Kato, Y. Motoyama, and N. Kawashima, J. Phys. Soc. Jpn. 91, 066002 (2022).

KITAO, Akio [ C class; 4600 (B), 400 (C) ] (243)— Eﬃcient sampling simulation of the soft modes signiﬁcantly contribute to protein properties
1. Inhibition of the hexamerization of SARS‐CoV‐2 endoribonuclease and modeling of RNA structures bound to the hexamer
D. P. Tran, Y. Taira, T. Ogawa, R. Misu, Y. Miyazawa, A. Kitao, Sci. Rep. 12 (2022) 3860.
DOI:10.1038/s41598-022-07792-2
2.

Structure of MotA, a ﬂagellar stator protein, from hyperthermophile
T. Nishikino, N. Takekawa, D. P. Tran, J. Kishikawa, M. Hirose, S. Onoe, S. Kojima, M. Homma,
A. Kitao, T. Kato, and K. Imada, Biochem. Biophys. Res. Commun. 631 (2022) 78.
DOI:10.1016/j.bbrc.2022.09.072

KOBAYASHI, Akito [ B class; 400 (B), 80 (C) ] (209, 376)
— Systematic elucidation of ordered states in organic Dirac electron systems
1. Gap opening mechanism for correlated Dirac electrons in organic compounds α-(BEDT-TTF)2I3
and α-(BEDT-TSeF)2I3
D. Ohki, K. Yoshimi, A. Kobayashi, and T. Misawa Phys. Rev. B 107, L041108 (2022).
DOI:10.1103/PhysRevB.107.L041108

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

Fragment-orbital-dependent spin ﬂuctuations in the single-component molecular conductor [Ni(dmdt)2]
T. Kawamura and A. Kobayashi Phys. Rev. B 105, 205145 (2022).
DOI:10.1103/PhysRevB.105.205145

3.

Interaction-induced quantum spin Hall insulator in the organic Dirac electron system alpha(BEDT-TSeF)2I3
D. Ohki, K. Yoshimi, and A. Kobayashi Phys. Rev. B 105, 205123 (2022).
DOI:10.1103/PhysRevB.105.205123

Data Repository
H-wave Gallery
https://isspns-gitlab.issp.u-tokyo.ac.jp/hwave-dev/hwave-gallery

KOBAYASHI, Katsuyoshi [ B class; 600 (B), 90 (C) ] (159)— Theoretical study on electronic properties of new nanoscale surfaces and interfaces
1. Formation of monolayer V5 Se8 from multilayer VSe2 ﬁlms via V- and Se-desorption
K. Sumida, S. Kusaka, Y. Takeda, K. Kobayashi, and T. Hirahara Phys. Rev. B 106, 195421(2022).
DOI:10.1103/PhysRevB.106.195421

KOBAYASHI, Nobuhiko [ C class; 4800 (B), 400 (C) ] (86)
— Quantum transport theory by large scale ﬁrst-principles electron transport calculations
1. Electronic and magnetic properties of CoSb3 , Cr-doped CoSb3 , and related compound thin ﬁlms
K. Kobayashi, H. Takaki, M. Shimono, H. Ishii, N. Kobayashi, K. Hirose, and T. Mori Jpn. J.
Appl. Phys. 62 SC1046 (2023).
2.

Single-molecule detection with enhanced Raman scattering of tungsten oxide nanostructure
Y. Shingaya, H. Takaki, N. Kobayashi, M. Aono; T. Nakayama Nanoscale, 14 14552 (2022).

3.

First-principles study of Fe2 VAl and Fe2 VAl/Si thin ﬁlms and their magnetic properties
K. Kobayashi, H. Takaki, M. Shimono, H. Ishii, N. Kobayashi, K. Hirose, and T. Mori Jpn. J.
Appl. Phys. 61 SL1013 (2022).

4.

π ‐Extended Zigzag‐Shaped Diphenanthrene‐Based p-Type Semiconductors Exhibiting SmallEﬀective Masses
M. Mitani, S. Kumagai, CP. Yu, A. Oi, M. Yamagishi, S. Nishinaga, H. Mori, Y. Nishihara, D.
Hashizume, T. Kurosawa, H. Ishii, N. Kobayashi, J. Takeya, and T. Okamoto Adv. Electron.
Mater. 8, 2200452 (2022).

KOBAYASHI, Ryo [ B class; 400 (B), 80 (C) ] (326)— Molecular dynamics analyses of ion migration at electrode-electrolyte interfaces and grain boundaries
in electrolytes
1. Na superionic conductor-type LiZr2 (PO4 )3 as a promising solid electrolyte for use in all-solidstate Li metal batteries
M. Nakayama, K. Nakano, M. Harada, N. Tanibata, H. Takeda, Y. Noda, R. Kobayashi, M.
Karasuyama, I. Takeuchi, and M. Kotobuki, Chem. Commun. 58, 9328 (2022).
DOI:10.1039/D2CC01526A
2.

Screening chloride Li‐ion conductors using high‐throughput force‐ﬁeld molecular dynamics
S. Aizu, S. Takimoto, N. Tanibata, H. Takeda, M. Nakayama, and R. Kobayashi, J. Am. Ceram.
Soc. 106, 3035 (2023).

398

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1111/jace.18991

KOGA, Akihisa [ C class; 4200 (B), 400 (C) ] (250)— Eﬀects of ﬂux structures on Majorna excitations in Kitaev spin liquids
1. Scattering phenomena for spin transport in Kitaev spin liquid
J. Nasu, Y. Murakami, and A. Koga, Phys. Rev. B 106, 024411 (2022).
2.

Optical response of the tightbinding model on the Fibonacci chain
H. Iijima, Y. Murakami, and A. Koga J. Phys. Soc. Jpn. 91, 124702 (2022).

KOMATSU, Hisato [ B class; 300 (B), 60 (C) ] (339)— Magnetic structures on the thin ﬁlms made by the dipolar interaction and the frictional force stemmingfrom these structures
1. Transition between the stick and slip states in a simpliﬁed model of magnetic friction
H. Komatsu, Submitted to Phys. Rev. E

KOURA, Akihide [ C class; 5000 (B), 0 (C) ] ()— Machine learning study on static structure of glass materials based on
it ab initio molecular dynamics
KUNISADA, Yuji [ C class; 7800 (B), 0 (C) ] (71)
— Development of Eﬃcient Oxygen Storage Materials and Hydrogen Permeation Barrier Materials
KUROKI, Kazuhiko [ C class; 5400 (B), 0 (C) ] (194)— Theoretical studies on cuprate superconductors with quasi-one-dimensional electronic structure
1. Possibility of N-type Doping in CaAl2 Si2 -type Zintl Phase Compound CaZn2 X2 (X = As, P)
K. Nishiguchi, M. Ochi, C.H. Lee, and K. Kuroki, J. Phys. Soc. Jpn. 91, 064707 (2022).
DOI:10.7566/JPSJ.91.064707

KUSAKABE, Koichi [ C class; 3400 (B), 350 (C) ] (109)— Theoretical study of quantum eﬀects in nanographene devices
1. Spin-topological electronic valve in Ni/hBN-Graphene-hBN/Ni Magnetic Junction
Y. Wicaksono, H. Harfah, G. K. Sunnardianto, M. A. Majidi, and K. Kusakabe, Magnetochem.
9, 113 (2023).
DOI:10.3390/magnetochemistry9050113
2.

Colossal In-plane Magnetoresistance Ratio of Graphene Sandwiched with Ni Nanostructures
Y. Wicaksono, H. Harfah, G. K. Sunnardianto, M. A. Majidi, and K. Kusakabe, RSC Adv. 12,13985 (2022).
DOI:10.1039/D2RA00957A

3.

Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on
Graphene
Y. Oishi, H. Ogi, S. Hagiwara, M. Otani, and K. Kusakabe, ACS Omega 7, 35, 31120 (2022).
DOI:10.1021/acsomega.2c03257

4.

Search for the decomposition process of 2,4,6-trinitrotoluene by an evolutionary algorithm
T. Ishikawa, K. Kusakabe, Y. Makino, S. Sakamoto, N. Okuyama, J. Phys. Chem. A 126, 8082
(2022).
DOI:10.1021/acs.jpca.2c04913

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

5.

Terahertz-induced martensitic transformation in partially stabilized zirconia
M. Nagai, Y. Higashitani, M. Ashida, K. Kusakabe, H. Niioka, A. Hattori, H. Tanaka, G. Isoyama,
N. Ozaki, Commun. Phys. in press (2023)

LEE, Minhyeok [ C class; 1400 (B), 0 (C) ] (128)— Development of the Low-Temperature Oxidation Model for Alternative Fuels Using Machine Learning— Modeling of the Ammonia Decomposition Reaction on Iron-based Material Surfaces
LI, Hao [ C class; 4400 (B), 0 (C) ] (97)
— Design of CO2 Reduction Catalysts by pH-Field Dependent Simulation and New Machine LearningBased Methodology
1. The Surface States of Transition Metal X-ides under Electrocatalytic Conditions
H. Liu, X. Jia, W. Li, C. D’agostino, and H. Li, J. Chem. Phys. 158, 124705 (2023).
DOI:10.1063/5.0147123
2.

Spin-Selective Coupling in Mott–Schottky Er2 O3 -Co Boosts Electrocatalytic Oxygen Reduction
X. Wang, M. Li, P. Wang, D. Sun, L. Ding, H. Li, Y. Tang, and G. Fu, Small Methods (2023).
DOI:10.1002/smtd.202300100

3.

Design of Molecular M-N-C Dual-atom Catalysts for Nitrogen Reduction Starting from surface
state analysis
Y. Zhang, Z. Yu, F. She, L. Wei, Z. Zeng, and H. Li, J. Colloid Interface Sci. 640, 983 (2023).
DOI:10.1016/j.jcis.2023.03.033

4.

Eﬃcient Asymmetrical Silicon-Metal Dimer Electrocatalysts for Nitrogen Reduction Reaction
C. Liu, H. Zheng, T. Wang, X. Zhang, Z. Guo, and H. Li, Phys. Chem. Chem. Phys. 25, 13126(2023).
DOI:10.1039/D2CP05959B

5.

The Role of Single-Boron of N-doped Graphene for Eﬀective Nitrogen Reduction
C. Liu, T. Wang, Z. Guo, F. Zhu, G. Qin, H. Li, and S. Li, J. Mater. Sci. Technol. 159, 244(2023).
DOI:10.1016/j.jmst.2023.03.033

6.

Heterogeneous Molecular Co–N–C Catalysts for Eﬃcient Electrochemical H2 O2 Synthesis
C. Liu, Z. Yu, F. She, J. Chen, F. Liu, J. Qu, J. M. Cairney, C. Wu, K. Liu, W. Yang, H. Zheng,
Y. Chen, H. Li, and L. Wei, Energy Environ. Sci.16, 446 (2023).
DOI:10.1039/d2ee02734h7.

Improving the Oxygen Evolution Activity of Layered Double-Hydroxide via Erbium-Induced Electronic Engineering
Y. Zhu, X. Wang, X. Zhu, Z. Wu, D. Zhao, F. Wang, D. Sun, Y. Tang, H. Li, Hao and G. Fu,
Small 19, 2206531 (2023).
DOI:10.1002/smll.202206531

8.

N-doped LaPO4 : An eﬀective Pt-free catalyst for electrocatalytic oxygen reduction
R. Zhao, Z. Chen, Q. Li, X. Wang, Y. Tang, F. Fu, H. Li, J.-M. Lee, and S. Huang, Chem
Catalysis 2, 3590 (2022).
DOI:10.1016/j.checat.2022.11.008

9.

Design of Single-Atom Catalysts for Hg0 Oxidation Using H2 O2
W. Yang, X. Chen, L. Chen, Y. Feng, C. Wu, X. Ding, Z. Gao, Y. Liu, and H. Li, J. Phys. Chem.
C 126, 21234 (2022).
DOI:10.1021/acs.jpcc.2c06266

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

10. Surface States of Dual-atom Catalysts Should be Considered for Analysis of Electrocatalytic
Activity
W. Yang, Z. Jia, B. Zhou, L. Wei, Z. Gao, and H. Li, Commun. Chem. 6, 6 (2023).
DOI:10.1038/s42004-022-00810-4

LIAO, YUXUAN [ C class; 4000 (B), 300 (C) ] ()— Ultimate Suppression of Nanoheat Transport with Quasi-phononic Crystal
MAEHIRA, Takahiro [ B class; 400 (B), 30 (C) ] (180)— Electronic Structure and Fermiology of d- and f-electron compounds
MAKINO, Takayuki [ B class; 400 (B), 70 (C) ] (178)— Ab-inition calculations for vibrational and magnetic properties of rare-earth monooxides with insulating ground states
MAO, WEI [ C class; 400 (B), 250 (C) ] ()— First-principles calculation of microscopic behaviors of hydrogen and Li in metal oxides
MATSUKAWA, Hiroshi [ C class; 3600 (B), 350 (C) ] ()— Physics of Friction
MATSUSHITA, Katsuyoshi [ C class; 1000 (B), 0 (C) ] (301)— Numerical Study of Collective Cell Migration in Tissue Interface— Tissue-Interface Adhesion Stabilizing Cell Motion Order
1. Collective Cell Movement under Cell-Scale Tension Gradient at Tissue Interface
K. Matsushita, H. Hashimura, H. Kuwayama, and K. Fujimoto, J. Phys. Soc. Jpn. 91, 054802(2022).
DOI:10.7566/JPSJ.91.054802
2.

Collective Cell Movement through Cell Sensing in Crossover from Suspended to Aggregated States
K. Matsushita, T. Arakaki, N. Kamamoto, M. Sudo, and K. Fujimoto, The Symposium on Traﬃc
Flow and Self-driven Particles 28, 5 (2023).

MATSUSHITA, Yu-ichiro [ E class; 7900 (B), 1250 (C) ] (65)
— Proposal for Green Devices Based on First-Principles Calculations: From Material Exploration to
Device Fabrication
1. DzyaloshinskiiMoriya interactions in Nd2 Fe14 B as the origin of spin reorientation and the rotating
magnetocaloric eﬀect
H. B. Tran and Y.-i. Matsushita, Applied Materials Today 32, 101825 (2023).
DOI:10.1016/j.apmt.2023.101825
2.

Spin property improvement of boron vacancy defect in hexagonal boron nitride by thermal treatment
T. Suzuki, Y. Yamazaki, T. Taniguchi, K. Watanabe, Y. Nishiya, Y.-i. Matsushita, K. Harii, Y.
Masuyama, Y. Hijikata, and T. Ohshima, Applied Physics Express 16, 032006 (2023).
DOI:10.35848/1882-0786/acc442

3.

Eﬀect of nitrogen introduced at the SiC/SiO2 interface and SiC side on the electronic states byﬁrst-principles calculation
K. Tachiki, Y. Nishiya, J.-I. Iwata, and Y.-i. Matsushita, arXiv:2303.08527 (2023).
DOI:10.48550/arXiv.2303.08527

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

4.

Atomic scale localization of Kohn-Sham wavefunction at SiO2 /4H-SiC interface under electric
ﬁeld, deviating from envelope function by eﬀective mass approximation
H. Yoshioka, J-I. Iwata, and Y-i. Matsushita, arXiv:2303.05085 (2023).
DOI:10.48550/arXiv.2303.05085

5.

First-quantized eigensolver for ground and excited states of electrons under a uniform magnetic
ﬁeld
T. Kosugi, H. Nishi, and Y-i. Matsushita, arXiv:2212.13800 (2022).
DOI:10.48550/arXiv.2212.13800

6.

Acceleration of probabilistic imaginary-time evolution method combined with quantum amplitude
ampliﬁcation
H. Nishi, T. Kosugi, Y. Nishiya, and Y-i. Matsushita, arXiv:2212.13816 (2022).
DOI:10.48550/arXiv.2212.13816

7.

Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of ﬂoating
gap states
F. Nanataki, K. Shiraishi, J-I. Iwata, Y-i. Matsushita, and A. Oshiyama, Phys. Rev. B 106,155201 (2022).
DOI:10.1103/PhysRevB.106.155201

8.

Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum
computerT. Kosugi, H. Nishi, and Y. Matsushita, arXiv:2210.09883 (2022).
DOI:10.48550/arXiv.2210.09883

9.

Systematic study on the dependence of the warm-start quantum approximate optimization algorithm on approximate solutions
K. N. Okada, H. Nishi, T. Kosugi, and Y.-i. Matsushita, arXiv:2209.02942 (2022).
DOI:10.48550/arXiv.2209.02942

10. Skyrmions in van der Waals centrosymmetric materials with Dzyaloshinskii-Moriya interactions
H. B. Tran and Y.-i. Matsushita, arXiv:2209.02333 (2022).
DOI:10.48550/arXiv.2209.02333
11. Imaginary-time evolution using forward and backward real-time evolution with a single ancilla:
First-quantized eigensolver algorithm for quantum chemistry
T. Kosugi, Y. Nishiya, H. Nishi, and Y.-i. Matsushita, Phys. Rev. Research 4, 033121 (2022).
DOI:10.1103/PhysRevResearch.4.033121

MAYUMI, Koichi [ C class; 3800 (B), 0 (C) ] (258)— Mechanism of Strain-Induced Crystallization in Polymer Gels
MINAMI, Susumu [ B class; 500 (B), 90 (C) ] (169)— First-principles study of magnetic tunnel conductance and interfacial structure in topological magnets
MISAWA, Masaaki [ B class; 400 (B), 0 (C) ] (333)— Molecular dynamics study on destruction phenomena under extreme conditions
1. Surface Diﬀusion-Limited Growth of Large and High-Quality Monolayer Transition Metal Dichalcogenides in Conﬁned Space of Microreactor
H. Suzuki, R. Hashimoto, M. Misawa, Y. Liu, M. Kishibuchi, K. Ishimura, K. Tsuruta, Y. Miyata,and Y. Hayashi, ACS Nano 16, 11360 (2022).
DOI:10.1021/acsnano.2c05076

402

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

First-principles analysis of stearic acid adsorption on calcite (104) surface
N. Machida, M. Misawa, Y. Kezuka, and K. Tsuruta, e-Journal of Surface Science and Nanotechnology 20, 261 (2022).
DOI:10.1380/ejssnt.2022-041

3.

Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag 2 S
M. Misawa, H. Hokyo, S. Fukushima, K. Shimamura, A. Koura, F. Shimojo, R. K. Kalia, A.
Nakano, and P. Vashishta, Sci. Rep. 12, 19458 (2022).
DOI:10.1038/s41598-022-24004-z

MITARAI, Yoko [ B class; 900 (B), 80 (C) ] (152)— Phase stability and mechanical properties of high-entropy alloys— Phase transformation of high-entropy alloys
MIZUKAMI, Wataru [ C class; 5600 (B), 500 (C) ] (233)— Simulations of stochastic quantum-classical-hybrid calculations for sensor materials with consideringnoise
1. Solvent distribution eﬀects on quantum chemical calculations with quantum computers
Y. Yoshida, W. Mizukami, and N. Yoshida, arXiv.2208.12487
DOI:10.48550/arXiv.2208.12487
2.

Hunting for quantum-classical crossover in condensed matter problems
N. Yoshioka, T. Okubo, Y. Suzuki, Y. Koizumi, and W. Mizukami, arXiv.2210.14109
DOI:10.48550/arXiv.2210.14109

MIZUSHIMA, Takeshi [ B class; 500 (B), 80 (C) ] (320)— Nonlinear dynamics of superconducting liquid crystal order
1. Manipulation of Majorana Kramers Qubit and its Tolerance in Time-Reversal-Invariant Topological Superconductor
T. Sanno, M. G. Yamada, T. Mizushima, and S. Fujimoto, Phys. Rev. B 106, 014522 (2022).
DOI:10.1103/PhysRevB.106.014522
2.

Engineering Yang-Lee anyons via Majorana bound states
Y. Tanaka, T. Sanno, T. Mizushima, and S. Fujimoto, Phys. Rev. B 106, 174517 (2022).
DOI:10.1103/PhysRevB.106.174517

MOCHIZUKI, Izumi [ B class; 500 (B), 0 (C) ] (323)— Precise structural analysis of atomic arrangement of hydrogen-adsorbed ceria surfaces by using 2DMAT
1. Two-stage data-analysis method for total-reﬂection high-energy positron diﬀraction (TRHEPD)
K. Tanaka, I. Mochizuki, T. Hanada, A. Ichimiya, T. Hyodo, and T. Hoshi, JJAP Conf. Series
9, 011301 (2023).
DOI:10.56646/jjapcp.9.0 011301
2.

Data-analysis software framework 2DMAT and its application to experimental measurements for
two-dimensional material structures
Y. Motoyama, K. Yoshimi, I. Mochizuki, H. Iwamoto, H. Ichinose, and T. Hoshi, Comp. Phys.
Commun. 280, 108465 (2022).
DOI:10.1016/j.cpc.2022.108465

3.

Data-driven Sensitivity Analysis in Surface Structure Determination by Total-Reﬂection HighEnergy Positron Diﬀraction (TRHEPD)
T. Hoshi, I. Mochizuki, S. Tanaka, T. Hyodo, and K. Hukushima Photon Factory Highlights 2021,

403

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

46 (2022).
Data Repository
2DMAT Gallery
https://isspns-gitlab.issp.u-tokyo.ac.jp/2dmat-dev/2dmat-gallery

MOCHIZUKI, Masahito [ C class; 6200 (B), 50 (C) ] (192)— Research for photoinduced phenomena in topological magnets— Research on photoinduced topological electronic states in metallic magnets
1. Low-Energy Excitations of Skyrmion Crystals in a Centrosymmetric Kondo-Lattice Magnet: Decoupled Spin-Charge Excitations and Nonreciprocity
R. Eto, R. Pohle, and M. Mochizuki, Phys. Rev. Lett. bf 129, 017201 (2022).
DOI:10.1103/PhysRevLett.129.017201
2.

Dynamical Phase Transitions in the Photodriven Charge-Ordered Dirac-Electron System
Y. Tanaka and M. Mochizuki, Phys. Rev. Lett. bf 129, 047402 (2022).
DOI:10.1103/PhysRevLett.129.047402

MOCHIZUKI, Yasuhide [ C class; 5000 (B), 400 (C) ] (83)
— Elucidation and design principle of negative thermal expansion originating from lattice vibration
1. Chemical Aspect of Displacive-Type Ferroaxial Phase Transition from Perspective of Second-Order
Jahn-Teller Eﬀect: NASICON Systems as an Example
T. Nagai, Y. Mochizuki, S. Yoshida, and T. Kimura, J. Am. Chem. Soc. 145, 8090 (2023).
DOI:10.1021/jacs.3c00797

MORIKAWA, Yoshitada [ E class; 18000 (B), 1300 (C) ] (45)— Theoretical study on dynamical processes in heterogeneous catalysis using density functional theory
and machine learning methods
1. The Elucidation of Cu-Zn Surface Alloying on Cu(997) by Machine-Learning Molecular Dynamics
Harry Handoko Halim and Yoshitada Morikawa, ACS Physical Chemistry Au 2, 430 (2022).
DOI:10.1021/acsphyschemau.2c00017
2.

Hydrogenation of formate species using atomic hydrogen on a Cu(111) model catalyst
K. Takeyasu, Y. Sawaki, T. Imabayashi, S. E. M. Putra, H. H. Halim, J. Quan, Y. Hamamoto, I.
Hamada, Y. Morikawa, T. Kondo, T. Fujitani, and J. Nakamura J. Am. Chem. Soc. 144, 12158(2022).
DOI:10.1021/jacs.2c02797

3.

Density functional theory study of NO-H2 O co-adsorption on Cu(111)
T. N. Pham, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa, Phys. Rev. Materials 6,075801 (2022).
DOI:10.1103/PhysRevMaterials.6.075801

4.

Activity and selectivity of N2 ﬁxation on B doped g-C9 N10 : A density functional theory study
Y.-L. Wang, T. N. Pham, L.-K. Yan, and Y. Morikawa, J. Mater. Chem. C 10, 11791-11800(2022).
DOI:10.1039/D2TC02041F

MORITA, Katsuhiro [ B class; 600 (B), 0 (C) ] (316)— Finite temperature calculations of frustrated quantum spin systems

404

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

MORITA, Satoshi [ B class; 500 (B), 80 (C) ] (319)— Identiﬁcation of universality classes by tensor network methods
1. Non-monotonic behavior of the Binder Parameter in the systems with the Potts symmetry
H. Watanabe, Y. Motoyama, S. Morita, and N. Kawashima, Prog. Theor. Exp. Phys. 2023,
033A02 (2023).
DOI:10.1093/ptep/ptad022
2.

Ground-state phase diagram of a spin-1/2 frustrated XXZ ladder
T. Ogino, R. Kaneko, S. Morita, and S. Furukawa, Phys. Rev. B 106, 155106 (2022).
DOI:10.1103/PhysRevB.106.155106

3.

TeNeS: Tensor Network Solver for Quantum Lattice Systems
Y. Motoyama, T. Okubo, K. Yoshimi, S. Morita, T. Kato, and N. Kawashima, Comput. Phys.
Commun. 279, 108437 (2022).
DOI:10.1016/j.cpc.2022.108437

MOTOME, Yukitoshi [ C class; 12800 (B), 950 (C) ] (190)— Theoretical study of strongly-correlated topological phenomena by exploiting ﬁrst-principles calculations and machine learning
1. Inter-edge spin resonance in the Kitaev quantum spin liquid
T. Misawa, J. Nasu, and Y. Motome submitted to Phys. Rev. B
2.

Ground-State Phase Diagram of the Kitaev-Heisenberg Model on a Three-dimensional Hyperhoneycomb Lattice
K. Fukui, Y. Kato, and Y. Motome, submitted to J. Phys. Soc. Jpn.

3.

Thermally-robust spatiotemporal parallel reservoir computing by frequency ﬁltering in frustrated
magnets
K. Kobayashi and Y. Motome, submitted to Nature Commun.

4.

One, two, three, … inﬁnity: topological properties of thin ﬁlms of Co-based shandite
K. Nakazawa, Y. Kato, and Y. Motome submitted to Commun. Phys.

5.

Spin nematics meet spin liquids: Exotic quantum phases in the spin-1 bilinear-biquadratic modelwith Kitaev interactions
R. Pohle, N. Shannon, and Y. Motome, Phys. Rev. B. 107, L140403 (2023).
DOI:10.1103/PhysRevB.107.L140403

6.

Hidden topological transitions in emergent magnetic monopole lattices
Y. Kato and Y. Motome, Phys. Rev. B. 107, 094437 (2023).
DOI:10.1103/PhysRevB.107.094437

7.

Inverse Hamiltonian design by automatic diﬀerentiation
K. Inui and Y. Motome Commun. Phys. 6, 37 (2023).
DOI:10.1038/s42005-023-01132-0

8.

Anomalous Hall eﬀect in antiferromagnetic perovskites
M. Naka, Y. Motome, and H. Seo Phys. Rev. B. 106, 195149 (2022).
DOI:10.1103/PhysRevB.106.195149

9.

Ground-state phase diagram of spin-S Kitaev-Heisenberg models
K. Fukui, Y. Kato, J. Nasu, and Y. Motome, Phys. Rev. B. 106, 174416 (2022).
DOI:10.1103/PhysRevB.106.174416

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

10. Magnetic Hedgehog Lattice in a Centrosymmetric Cubic Metal
S. Okumura, S. Hayami, Y. Kato, and Y. Motome, J. Phys. Soc. Jpn. 91, 093702 (2022).
DOI:10.7566/JPSJ.91.093702
11. Feasibility of Kitaev quantum spin liquids in ultracold polar molecules
K. Fukui, Y. Kato, J. Nasu, and Y. Motome, Phys. Rev. B 106, 014419 (2022).
DOI:10.1103/PhysRevB.106.014419
12. Phase degree of freedom and topology in multiple-Q spin textures
K. Shimizu, S. Okumura, Y. Kato, and Y. Motome, Phys. Rev. B 105, 224405 (2022).
DOI:10.1103/PhysRevB.105.224405
13. Magnetic ﬁeldtemperature phase diagrams for multiple-Q magnetic ordering: Exact steepest descent approach to long-range interacting spin systems
Y. Kato and Y. Motome Phys. Rev. B 105, 174413 (2022).
DOI:10.1103/PhysRevB.105.174413
14. Asymmetric modulation of Majorana excitation spectra and nonreciprocal thermal transport in
the Kitaev spin liquid under a staggered magnetic ﬁeld
K. Nakazawa, Y. Kato, and Y. Motome Phys. Rev. B 105, 165152 (2022).
DOI:10.1103/PhysRevB.105.165152

MURASHIMA, Takahiro [ C class; 4800 (B), 400 (C) ] (241)— Polymer Dynamics under Elongational Flow
1. Topological transition in multicyclic chains with structural symmetry inducing stress-overshootphenomena in multicyclic/linear blends under biaxial elongational ﬂow
T. Murashima, K. Hagita, and T. Kawakatsu, Macromolecules 55, 9358 (2022).
DOI:10.1021/acs.macromol.2c01579

NADA, Hiroki [ B,C class; 700 (B), 400 (C) ] (288, 289)
— Analysis of Various Crystal Forms of Glycine Nanocrystals by Large-Scale Metadynamics Simulations— Structural Analysis of Amorphous Silicon Monoxide by a Metadynamics Method with Unsupervised
Machine Learning
1. Stable Binding Conformations of Polymaleic and Polyacrylic Acids at a Calcite Surface in the
Presence of Countercations: A Metadynamics Study
H. Nada, Langmuir 38 (2022) 7046.
DOI:10.1021/acs.langmuir.2c00750
2.

Eﬀect of nitrogen molecules on the growth kinetics at the interface between a (111) plane of cubic
ice and water
H. Nada, J. Chem. Phys. 157 (2022) 124701.
DOI:10.1063/5.0106842

3.

Cinematographic recording of metastable ﬂoating island in 2-D and 3-D crystal growth
M. Sakakibara, H. Nada, T. Nakamuro, E. Nakamura ACS Central Science 8 (2022) 1704.
DOI:10.1021/acscentsci.2c01093

4.

Formation of Hydrogen-Ordered Cubic Ice Polymorphs via Annealing of Ice Ic at 100-130 K
A. Kouchi1, T. Yamazaki, H. Katsuno, H. Nada, T. Hama, Y. Kimura Submitted to Chem. Phys.

NAKAGAWA, Naoko [ C class; 3800 (B), 350 (C) ] (252)— Nontrivial properties of interface and ﬁnite size eﬀects of free energies

406

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

1.

Work relation for determining the mixing free energy of small-scale mixtures
A. Yoshida and N. Nakagawa, Phys. Rev. Res. 4, 023119 (2022).
DOI:10.1103/PhysRevResearch.4.023119

2.

微小溶液の混合自由エネルギーを決定する仕事関係式 – ジャルジンスキー等式・錬金術的操作・分子の識別可能性
吉田旭、中川尚子、日本物理学会誌 78, 140 (2023).

NAKAMURA, Kazuma [ C class; 2000 (B), 0 (C) ] (122)— Ab initio calculations for stability of multilayer sysmte— Ab initio calculations for structural stability and property of multilayer system
1. Hidden Markov model analysis for ﬂuorescent time series of quantum dots
T. Furuta, K. Hamada, M. Oda, K. Nakamura, Phys. Rev. B. 106, (2022) 104305.

NAKANO, Hiroki [ C class; 3000 (B), 250 (C) ] (261)— Numerical study on low-energy states of quantum spin systems
1. The Haldane Gap of the S = 1 Heisenberg Antiferromagnetic Chain
H. Nakano, H. Tadano, N. Todoroki, and T. Sakai, J. Phys. Soc. Jpn. 91, 074701 (2022).
DOI:10.7566/JPSJ.91.074701

NAKANO, Hiroyoshi [ C class; 7800 (B), 350 (C) ] (221)— Nonequilibrium long-range correlation in heat conduction systems— Numerical analysis of motility-induced phase transition in active Brownian particle system
NAKAYAMA, Akira [ C class; 2400 (B), 0 (C) ] (119)— First-principles molecular dynamics study for metal-oxide catalysis
NAKAYAMA, Masanobu [ C class; 1000 (B), 0 (C) ] (299)— Unveiling grain boundary alkaline ion conductivity by using materials simulation and
1. Materials Simulation for the Modulated Arrangement in A-Site Deﬁcient Perovskite-Type Lithium
Doped Lanthanum Niobate as Solid Electrolytes for All Solid-State Li Ion Batteries
Z. Yang and M. Nakayama, J. Phys. Soc. Jpn. 91, 091010 (2022).
DOI:10.7566/JPSJ.91.091010
2.

Na superionic conductor-type LiZr2 (PO4 )3 as a promising solid electrolyte for use in all-solid-state
Li metal batteries
M. Nakayama, K. Nakano, M. Harada, N. Tanibata, H. Takeda, Y. Noda, R. Kobayashi, M.
Karasuyama, I. Takeuchi, and M. Kotobukii , Chem. Commun. 58, 9328 (2022).
DOI:10.1039/D2CC01526A

3.

Bayesian optimisation with transfer learning for NASICON-type solid electrolytes for all-solidstate Li-metal batteries
H. Fukuda, S. Kusakawa, K. Nakano, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, I.
Takeuchi, T. Natori, Y. Ono, and T. Natori, RSC Adv. 12, 30696 (2022).
DOI:10.1039/D2RA04539G

4.

Screening chloride Li-ion conductors using high-throughput force-ﬁeld molecular dynamics
S. Aizu, S. Takimoto, N. Tanibata, H. Takeda, M. Nakayama, and R. Kobayashi , J. Am. Ceram.
Soc., 106, 4045 (2023).
DOI:10.1111/jace.18991

5.

Reaction Kinetics of Carbonation at the Surface of Garnet-Type Li7 La3 Zr2 O12 as Solid Elec-407

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

trolytes for All-Solid-State Li Ion Batteries
M. Nakayama, T. Horie, R. Natsume, S. Hashimura, N. Tanibata, H. Takeda, H. Maeda, and M.
Kotobuki, J. Phys. Chem. C 127, 7595 (2023).
DOI:10.1021/acs.jpcc.2c08588
6.

Bayesian optimisation with transfer learning for NASICON-type solid electrolytes for all-solidstate Li-metal batteries
H. Fukuda, S. Kusakawa, K. Nakano, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, I.
Takeuchi, T. Natori, Y. Ono, and T. Natori, RSC Adv. 12, 30696 (2022).
DOI:10.1039/D2RA04539G

NAKAYAMA, Takashi [ C class; 4600 (B), 400 (C) ] (89)— Theory of tunneling currents at semiconductor pn junctions in electric ﬁelds based on ﬁrst-principles
calculation
1. Enhancement of tunneling currents by isoelectronic nitrogen-atom doping at semiconductor pnjunctions; comparison of indirect and direct band-gap systems
S. Cho and T. Nakayama, Jpn. J. Appl. Phys. 61, 124002 (2022).
DOI:10.35848/1347-4065/ac9fb0
2.

Photo-carrier induced composition separation in mixed-halide CsPb(Ix Br1−x )3 perovskite semiconductors; ﬁrst-principles calculation
A. Tomita and T. Nakayama, Appl. Phys. Express,16, 041002 (2023).
DOI:10.35848/1882-0786/acc6b3

NASU, Joji [ C class; 3200 (B), 250 (C) ] (201)— Magnetic ﬁeld eﬀect on excitonic phase in multi-orbital Hubbard model
1. Antisymmetric Thermopolarization by Electric Toroidicity
J. Nasu and S. Hayami, Phys. Rev. B 105, 245125 (2022).
DOI:10.1103/PhysRevB.105.245125
2.

Scattering phenomena for spin transport in Kitaev spin liquid
J. Nasu Y. Murakami, and A. Koga, Phys. Rev. B 106, 024411 (2022).
DOI:10.1103/PhysRevB.106.024411

3.

Feasibility of Kitaev quantum spin liquids in ultracold polar molecules
K. Fukui, Y. Kato, J. Nasu and Y. Motome, Phys. Rev. B 106, 014419 (2022).
DOI:10.1103/PhysRevB.106.014419

4.

Ground-state phase diagram of spin-S Kitaev-Heisenberg models
K. Fukui, Y. Kato, J. Nasu, and Y. Motome, Phys. Rev. B 106, 174416 (2022).
DOI:10.1103/PhysRevB.106.174416

NIKI, Kaori [ C class; 1000 (B), 0 (C) ] (144)— Analysis of wavenumber space-resolved photoelectron spectrum of molecules adsorbed on surface
1. Adsorbed CO2 Mediated CO2 Photoconversion Cycle into Solar Fuel at the O Vacancy Site of
Zirconium Oxide
K. Hara, M. Nozaki, R. Hirayama, R. Ishii, K. Niki, and Y. Izumi, J. Phys. Chem. C 127, 1776
(2023).
DOI:10.1021/acs.jpcc.2c06048

408

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoNISHIDATE, Kazume [ C class; 800 (B), 0 (C) ] (158)— Electronic structure investigation of the Ba2 PrBiO6 photocatalyst
1. Enhanced photocatalytic activities under visible light of double-perovskite oxide semiconductor
Ba2 Tb(Bi, Sb)O6 with mixed-valence
D. C. Roy, M. Matsukawa, T. Yonai, M. Arakida, H. Taniguchi, K. Nishidate, S. Aisawa, A.
Matsushita, and L. Shiqi, J. Mater. Sci. Mater. Electron. 34 (2023) 281.
DOI:10.1007/s10854-022-09542-6
2.

Gap opening at the Dirac point of graphene on Cu(111): Hybridization versus sublattice symmetry
breaking
K. Nishidate, M. Matsukawa, and M. Hasegawa, Surface Science, 728, 122196 (2023).
DOI:10.1016/j.susc.2022.122196

NISHIGUCHI, Kazutaka [ B class; 400 (B), 70 (C) ] (210)— Theoretical study of thermoelectric properties in Heusler compounds: A weak-coupling approach
1. Characterization of Planar Defect in Layered Perovskite Photocatalyst Y 2 Ti2 O5 S2 by Electron
Microscopy and First-Principles Calculations
M. Nakabayashi, K. Nishiguchi, X. Liang, T. Hisatomi, T. Takata, T. Tsuchimochi, N. Shibata,K. Domen, and S. L. Ten-no, J. Phys. Chem. C (in press).
DOI:10.1021/acs.jpcc.3c00820

NISHIKAWA, Yoshihiko [ C class; 6800 (B), 500 (C) ] ()— Numerical study of thermodynamic properties of a lattice glass model
NOGUCHI, Hiroshi [ C class; 6200 (B), 500 (C) ] (35)— structure formation of biomembrane
1. Conformations of three types of ultra-long-chain fatty acids in multi-component lipid bilayers
K. Kawaguchi, H. Nagao, H. Shindou, and H. Noguchi J. Phys. Chem. B 126, 9316-9324 (2022).
DOI:10.1021/acs.jpcb.2c06189
2.

Eﬀects of gas-liquid phase transitions on soundwave propagation: A molecular dynamics study
Y. Asano, H. Watanabe, and H. Noguchi Phys. Rev. Fluids 7, 064302 (2022).
DOI:10.1103/PhysRevFluids.7.064302

NOGUCHI, Yoshifumi [ C class; 3800 (B), 350 (C) ] (106)— Investigation on optical properties of TADF molecules
1. Development of the Bethe-Salpeter method considering second-order corrections for a GW electronhole interaction kernel
S. Yamada, Y. Noguchi, K. Ishii , D. Hirose, O. Sugino, and K. Ohno, Phys. Rev. B. 106, 045113(2022).
DOI:10.1103/PhysRevB.106.045113

NOMURA, Yusuke [ C class; 4200 (B), 400 (C) ] (196)— Study on nonlocal correlations in multi-orbital strongly-correlated materials
1. Ab initio materials design of superconductivity in d9 nickelates
M. Kitatani, Y. Nomura, M. Hirayama, and R. Arita APL Materials 11, 030701 (2023).
2.

Doping Asymmetry and Layer-Selective Metal-Insulator Transition in Trilayer K 3+x C6 0
C. Yue, Y. Nomura, and P. Werner Phys. Rev. Lett. 129, 066403 (2022).

3.

Fermi Surface Expansion above Critical Temperature in a Hund Ferromagnet

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Y. Nomura, S. Sakai, and R. Arita Phys. Rev. Lett. 128, 206401 (2022).
4.

Investigating Network Parameters in Neural-Network Quantum States
Y. Nomura J. Phys. Soc. Jpn. 91, 054709 (2022).

NONOMURA, Yoshihiko [ C class; 3600 (B), 350 (C) ] (254)— Nonequilibrium relaxation temperature scaling: Applications to quantum systems
NOZAWA, Kazuki [ C class; 1400 (B), 200 (C) ] (126)— First-principles study of surface atomic structure and chemical properties of intermetallic compounds
1. First-principles study of the initial stage of Pentacene adsorption on the twofold surface of the
Ag-In-Yb quasicrystal
M. Sato, T. Hiroto, Y. Matsushita, and K. Nozawa, J. Phys.: Conf. Ser. 2461 012016 (2023).
DOI:10.1088/1742-6596/2461/1/012016

OBATA, Masao [ B class; 800 (B), 140 (C) ] (153)— Analysis of magnetic material with an anisotropic crystal structure— Analysis of magnetic materials with anisotropic crystal structures
1. Intrinsic instability to martensite phases in ferromagnetic shape memory alloy Ni 2 MnGa: Quasiparticle self-consistent GW investigation
M. Obata, T. Kotani, and T. Oda, Phys. Rev. Materials 7, 024413 (2023).
DOI:10.1103/PhysRevMaterials.7.024413

OCHI, Masayuki [ C class; 4600 (B), 0 (C) ] (94)
— Development of a ﬁrst-principles calculation method using many-body wave functions
1. Chemical Pressure Eﬀect on Structural and Physical Properties of 15R-SrVO2.2 N0.6 with AnionVacancy OrderK. Murayama, H. Takatsu, M. Ochi, M. Namba, K. Kuroki, and H. Kageyama J. Phys. Soc. Jpn.
91, 064805 (2022).
DOI:10.7566/JPSJ.91.064805
2.

Topochemical Synthesis of Ca3 CrN3 H Involving a Rotational Structural Transformation for Catalytic Ammonia Synthesis
Y. Cao, M. A. Kirsanova, M. Ochi, W. A. Maksoud, T. Zhu, R. Rai, S. Gao, T. Tsumori, S.
Kobayashi, S. Kawaguchi, E. Abou-Hamad, K. Kuroki, C. Tassel, A. M. Abakumov, Y. Kobayashi,
and H. Kageyama Angew. Chem. Int. Ed. 61, e202209187 (2022).
DOI:10.1002/anie.20220918

3.

Superconductivity in a Magnetic Rashba Semimetal EuAuBi
H. Takahashi, K. Akiba, M. Takahashi, A. H. Mayo, M. Ochi, T. C. Kobayashi, and S. Ishiwata
J. Phys. Soc. Jpn. 92, 013701 (2023).
DOI:10.7566/JPSJ.92.013701

4.

Field-tunable Weyl points and large anomalous Hall eﬀect in the degenerate magnetic semiconductor EuMg2 Bi2
M. Kondo, M. Ochi, R. Kurihara, A. Miyake, Y. Yamasaki, M. Tokunaga, H. Nakao, K. Kuroki,
T. Kida, M. Hagiwara, H. Murakawa, N. Hanasaki, and H. Sakai Phys. Rev. B 107, L121112(2023).
DOI:10.1103/PhysRevB.107.L121112

5.

TC++: First-principles calculation code for solids using the transcorrelated method
M. Ochi Comput. Phys. Commun. 287, 108687 (2023).

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1016/j.cpc.2023.108687

ODA, Tatsuki [ C class; 5200 (B), 800 (C) ] (77)
— Analyses on electronic and magnetic structure and parallelization development in quasi-particle selfconsistent GW code
1. Intrinsic instability to martensite phases in ferromagnetic shape memory alloy Ni 2 MnGa: Quasiparticle self-consistent GW investigation
M. Obata, T. Kotani, and T. Oda, Phys. Rev. Mater. 7 (2023) 024413.

OHKUBO, Yuji [ B class; 900 (B), 0 (C) ] (154)— Clariﬁcation of atomistic mechanism application of process design for adhesion interface between
metal and plasma-treated ﬂuoropolymers using ﬁrst principles calculation
OHMURA, Satoshi [ C class; 1000 (B), 0 (C) ] (143)— Ab initio molecular-dynamics study of structural and transport properties of liquid mixtures containinghydrocarbon under ultra-high pressure
1. Ab Initio Molecular-Dynamics Study of Structural and Bonding Properties of Liquid Fe–Light–
Element–O Systems Under High Pressure
S. Ohmura, F. Shimojo, and T. Tsuchiya, Front. Earth Sci. 10, 873088 (2022)
DOI:10.3389/feart.2022.873088
2.

Development of a Multitimescale Time-Resolved Electron Diﬀraction Setup: Photoinduced Dynamics of Oxygen Radicals on Graphene Oxide
Y. Saida, R. Shikata, K. En-ya, S. Ohmura, Y. Nishina, and M. Hada J. Phys. Chem. A 126,
6301 (2022).
DOI:10.1021/acs.jpca.2c04075

OHNISHI, Masato [ C class; 4400 (B), 500 (C) ] (91)
— Development of Thermal Materials Using Phonon Database
1. Anharmonic phonon renormalization and thermal transport in the type-I Ba8Ga16Sn30 clathratefrom ﬁrst principles
M. Ohnishi, T. Tadano, S. Tsuneyuki, and J. Shiomi, Phys. Rev. B 106, 24303 (2022).
DOI:10.1103/PhysRevB.106.024303

OHNO, Kaoru [ C class; 4200 (B), 400 (C) ] (93)— Improvement and application of all-electron mixed basis program
1. Electronic structure of Li+ @C60 adsorbed on methyl-ammonium lead iodide perovskite CH3 NH3 PbI3
surfaces
K.-H. Chew, R. Kuwahara, and K. Ohno, Mater. Adv. 3, 290-299 (2022).
DOI:10.1039/D1MA00741F
2.

Electronic Structures of Group IIIV Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators
M. Khazaei, A. Ranjbar, Y.-G. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V.
Wang, M. J. Han, H. Mizoguchi, M. S. Bahramy, T. D. Kühne, R. V. Belosludov, K. Ohno, andH. Hosono, Adv. Functional Mater. 32, 2110930 (2022).
DOI:10.1002/adfm.202110930

3.

Allproportional solid solution versus twophase coexistence in the TiV alloy by ﬁrstprinciples phaseﬁeld and SQS methods
K. Ohno, R. Kuwahara, T. N. Pham, S. Bhattacharyya, and R. Sahara, Sci. Rep. 12, 10070

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo(2022).
DOI:10.1038/s41598-022-13906-7
4.

Extended quasiparticle approach to non-resonant and resonant X-ray emission spectroscopy
K. Ohno and T. Aoki, Phys. Chem. Chem. Phys. 24, 16586 (2022).
DOI:10.1039/D2CP00988A

5.

Development of the Bethe-Salpeter method considering second-order corrections for a GW electronhole interaction kernel
S. Yamada, Y. Noguchi, K. Ishii, D. Hirose, O. Sugino, and K. Ohno, Phys. Rev. B 106, 045113(2022).
DOI:10.1103/PhysRevB.106.045113

6.

Position dependent dielectric function near the Cu surface
Y. Sakamoto, K. Fujii, S. Nakamura, and K. Ohno, J. Phys. Soc. Jpn. (Lett.) 91, 113703 (2022).
DOI:10.7566/JPSJ.91.113703

7.

Electronic structure analysis of light element-doped anatase TiO2 using all-electron GW approach
T. Ishikawa, R. Sahara, K. Ohno, K. Ueda, and T. Narushima, Comp. Mat. Sci. 220, 112059(2023).
DOI:10.1016/j.commatsci.2023.112059

8.

Microstructures in iron-rich FeSi alloys by ﬁrst-principles phase ﬁeld and special quasirandom
structure methods
K. Ohno, R. Kuwahara, R. Sahara, T. N. Pham, S. Bhattacharyya, Y. Kawaoze, and K. Fujisaki,
ISIJ International 63, 553 (2023).
DOI:10.2355/isijinternational.ISIJINT-2022-465

OHSAWA, Kazuhito [ C class; 1000 (B), 0 (C) ] (141)— Study of interaction between radiation damage and interstitial atom
OHTO, Tatsuhiko [ C class; 3000 (B), 0 (C) ] (114)— First-principles study on the structure of water/graphene interfaces depending on the number ofgraphene layers
1. Controlling the Emissive, Chiroptical, and Electrochemical Properties of Double [7] Helicenes
through Embedded Aromatic Rings
J. Hong, X. Xiao, H. Liu, E. Dmitrieva, A. A. Popov, Z. Yu, M.-D. Li, T. Ohto, J. Liu, A. Narita,
P. Liu, H. Tada, X.-Y. Cao, X.-Y. Wang, Y. Zou, K. Mullen, and Y. Hu Chem. Eur. J. 28,
e202202243 (2022).
2.

The dielectric function proﬁle across the water interface through surface-speciﬁc vibrational spectroscopy and simulations
K.-Y. Chiang, T. Seki, C.-C. Yu, T. Ohto, J. Hunger, M. Bonn, and Y. Nagata Proc. Natl. Acad.
Sci. USA 119, e2204156119 (2022).

3.

Coexistence of Urbach-tail-like localized states and metallic conduction channels in nitrogen-doped
3D curved graphene
Y. Tanabe, Y. Ito, K. Sugawara, S. Jeong, T. Ohto, T. Nishiuchi, N. Kawada, S. Kimura, C. F.
Aleman, T. Takahashi, M. Kotani, and M. Chen Adv. Mater. 34, 2205986 (2022).

4.

Corrosion-resistant and high-entropic non-noble-metal electrodes for oxygen evolution in acidic
media
A. A. H. Tajuddin, M. Wakisaka, T. Ohto, Y. Yu, H. Fukushima, H. Tanimoto, X. Li, Y. Misu,
S. Jeong, J.-i. Fujita, H. Tada, T. Fujita, M. Takeguchi, K. Takano, K. Matsuoka, Y. Sato, and412

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Y. Ito Adv. Mater. 35, 2207466 (2023).

OHTSUKI, Tomi [ C class; 5600 (B), 200 (C) ] (239)— Localization-delocalization transition in non-Hermitian random system
1. Deciphering quantum ﬁngerprints in electric conductance
Daimon, K. Tsunekawa, S. Kawakami, T. Kikkawa, R. Ramos, K. Oyanagi, T. Ohtsuki, and E.
Saitoh Nat. Commun. 13, 3160 (2022).
2.

Universality classes of the Anderson transitions driven by quasiperiodic potential in the threedimensional Wigner-Dyson symmetry classes
X. Luo and T. Ohtsuki Phys. Rev. B 106, 104205 (2022)

3.

Unifying the Anderson Transitions in Hermitian and Non-Hermitian Systems
X. Luo, Z. Xiao, K. Kawabata, T. Ohtsuki, and R. Shindou Phys. Rev. Res. 4, L022035 (2022).

4.

Topological Anderson Transitions in Chiral Symmetry Classes
Z Xiao, K Kawabata, X Luo, T Ohtsuki, and R Shindou arXiv:2211.09999

5.

Irrelevant Corrections at the Quantum Hall Transition
K. Slevin and T. Ohtsuki Phys. Status Solidi RRL 2023, 2300080 (2023).

OKUBO, Masashi [ B class; 1100 (B), 170 (C) ] (132)— Charge storage mechanism of layered transition metal carbides with regulated terminal groups— Exploration of transition-metal carbides and nitrides
OKUBO, Tsuyoshi [ C class; 6200 (B), 500 (C) ] (228)— Novel phenomena in frustrated magnets
1. Hunting for quantum-classical crossover in condensed matter problems
N. Yoshioka, T. Okubo, Y. Suzuki, Y. Koizumi, and W. Mizukami, arXiv:2210.14109
DOI:10.48550/arXiv.2210.14109
2.

TeNeS: Tensor Network Solver for Quantum Lattice Systems
Y. Motoyama, T. Okubo, K. Yoshimi, S. Morita, T. Kato, and N. Kawashima, Comput. Phys.
Commun. 279, 108437 (2022).
DOI:10.1016/j.cpc.2022.108437

3.

拡張キタエフ模型における熱ホール伝導度のテンソルネットワーク法による研究
大久保毅、固体物理 57, 633 (2022).

OKUMURA, Hisashi [ C class; 3800 (B), 350 (C) ] (251)— Molecular dynamics simulation of disease-related biomolecules
1. Molecular Dynamics Simulation Studies on the Aggregation of Amyloid-β Peptides and Their
Disaggregation by Ultrasonic Wave and Infrared Laser Irradiation
H. Okumura and S. G. Itoh, Molecules 27, 2483 (2022).
DOI:10.3390/molecules27082483
2.

Key residue for aggregation of amyloid-β peptides
S. G. Itoh, M. Yagi-Utsumi, K. Kato, and H. Okumura, ACS Chem. Neurosci. 13, 31393151(2022).
DOI:10.1021/acschemneuro.2c00358

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

OKUMURA, Masahiko [ B class; 500 (B), 90 (C) ] (317)— Machine learning molecular dynamics studies of complex structural materials
ONO, Atsushi [ B class; 200 (B), 80 (C) ] (212)— Photoinduced nonequilibrium dynamics in itinerant magnets
1. Energy-band echoes: Time-reversed light emission from optically driven quasiparticle wave packets
S. Imai, A. Ono, and S. Ishihara, Phys. Rev. Res. 4, 043155 (2022).
DOI:10.1103/PhysRevResearch.4.043155

ONO, Shota [ B class; 900 (B), 130 (C) ] (140)— Metastable structure map of Lennard-Jones cluster based on vibrational frequency analysis— Stable structure of 2D metals on graphene substrate— Surface Alloy Database
1. Optimization of conﬁgurations of atomic species on two-dimensional hexagonal lattices for copperbased systems
S. Ono, AIP Adv. 12, 085313 (2022).
DOI:10.1063/5.0098517
2.

Two-Dimensional Ionic Crystals: The Cases of IA-VII Alkali Halides and IA-IB CsAu
S. Ono, J. Phys. Soc. Jpn. 91, 094606 (2022).
DOI:10.7566/JPSJ.91.094606

3.

Small atoms fall into bulk from non-close-packed metal surfaces?
S. Ono, H. Satomi, and J. Yuhara, Comp. Mater. Sci. 218, 111959 (2023).
DOI:10.1016/j.commatsci.2022.111959

ONO, Tomoya [ C class; 12800 (B), 1000 (C) ] (53)
— Development of ﬁrst-principles calculation code RSPACE and design of highly functional interface
1. Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO 2 interface after NO annealing
N. Komatsu, M. Ohmoto, M. Uemoto, and T. Ono, J. Appl. Phys. 132, 155701 (2022).
2.

Density functional study of twisted graphene L10 -FePd heterogeneous interface
M. Uemoto, H. Adachi, H. Naganuma and T. Ono, J. Appl. Phys. 132, 095301 (2022).

3.

Unique electrical signature of phosphate for speciﬁc single-molecule detection of peptide phosphorylation
T. Harashima, Y. Egami, K. Homma, Y. Jono, S. Kaneko, S. Fujii, T. Ono, and T. Nishino, J.
Am. Chem. Soc. 144, 17449 (2022).

OSHIKAWA, Masaki [ B class; 600 (B), 90 (C) ] (314)— Gapless symmetry-protected topological phase in anisotropic triangle strips
1. Gapless symmetry-protected topological phase of quantum antiferromagnets on anisotropic triangular strip
Y. Hidaka, S. C. Furuya, A. Ueda, and Y. Tada, Phys. Rev. B 106, 144436 (2022).
DOI:10.1103/PhysRevB.106.144436
2.

Tensor network renormalization study on the crossover in classical Heisenberg and RP 2 models in
two dimensions
A. Ueda and M. Oshikawa Phys. Rev. E 106, 014104 (2022).
DOI:10.1103/PhysRevE.106.014104

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

OSHIYAMA, Atsushi [ E class; 16500 (B), 1200 (C) ] (48)— Clariﬁcation of Microscopic Mechanisms of Semiconductor Epitaxial Growth and Device-Interface
Formation by Large-Scale Quantum-Theory-Based Computations
1. An atomistic insight into reactions and free-energy proﬁles of NH3 and Ga on GaN surfaces during
the epitaxial growth
M. Boero, K. M. Bui, K. Shiraishi, K. Ishisone, Y. Kangawa, and A. Oshiyama, Appl. Surf. Sci.
599, 153935 (2022).
2.

Microscopic identiﬁcation of stepped SiC (0001) and the reaction site of hydrogen-rich epitaxial
growthT. Kimura, K. Chokawa, K. Shiraishi, and A. Oshiyama, Phys. Rev. B 106, 035309 (2022).

3.

Chickens or Eggs in the Atomic World: Structures and Electronic Properties of Defects in Semiconductors
A. Oshiyama JPSJ News and Comments 19, 12 (2022).

4.

Atomistic insight into initial stage of graphene formation on SiC (0001) surfaces
M. Boero, F. Imoto and A. Oshiyama, Phys. Rev. Materials 6, 093403 (2022).

5.

Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of ﬂoating
gap states
F. Nanataki, K. Shiraishi, J.-I. Iwata, Y.-i. Matsushita, and A. Oshiyama, Phys. Rev. B 106,155201 (2022).

6.

Insight into the Step Flow Growth of Gallium Nitride based on Density Functional Theory
K. M. Bui, K. Shiraishi and A. Oshiyama, Appl. Surf. Sci. 613, 155840 (2023).

7.

Atomic and electronic structures of interfaces between amorphous (Al2 O3 )1−x (SiO2 )x and GaN
polar surfaces revealed by ﬁrst-principles simulated annealing techniqueK. Chokawa, K. Shiraishi and A. Oshiyama, J. Appl. Phys 133, 065301 (2023).

8.

Microscopic physical origin of charge traps in 3D NAND ﬂash memories
F. Nanataki, J.-i. Iwata, K. Chokawa, M. Araidai, A. Oshiyama and K. Shiraishi, Jpn. J. Appl.
Phys. 62, SC1038 (2023).

OTANI, Minoru [ C class; 5000 (B), 0 (C) ] (87)
— First-principles simulation of interfacial reactions using density functional theory and classical liquid
theory1. Theoretical Consideration of Side Reactions between the VS4 Electrode and Carbonate Solventsin Lithiummetal Polysulﬁde Batteries
S. Hagiwara、J. Haruyama, M. Otani, Y. Umemura, T. Takeuchi, and H. Sakaebe, Electrochemistry 90, 107002 (2022).
DOI:10.5796/electrochemistry.22-00087
2.

Development of a dielectrically consistent reference interaction site model combined with thedensity functional theory for electrochemical interface simulations
S. Hagiwara, S. Nishihara, F. Kuroda, and M. Otani, Phys. Rev. Mater. 6, 093802 (2022).
DOI:10.1103/PhysRevMaterials.6.093802

3.

Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on
Graphene
Y. Oishi, H. Ogi, S. Hagiwara, M. Otani, and K. Kusakabe, ACS Omega, bf 7, 31120 (2022).
DOI:10.1021/acsomega.2c03257

415

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoOTSUKI, Junya [ B class; 500 (B), 90 (C) ] ()— Dynamical mean-ﬁeld study of rare-earth ferromagnetic compounds
OTSUKI, Michio [ C class; 200 (B), 0 (C) ] (350)— Shape dependence of macroscopic friction between solids
1. Static friction coeﬃcient depends on the external pressure and block shape due to precursor slip
W. Iwashita, H. Matsukawa, and M. Otsuki, Sci. Rep. 13, 2511 (2023).
DOI:10.1038/s41598-023-29764-w

OYA, Yutaka [ C class; 3200 (B), 300 (C) ] (260)— Molecular dynamics simulation for chemical reactions in multicomponent systems of thermosetting
resinsOZAKI, Taisuke [ C class; 6200 (B), 500 (C) ] (72)
— Computational materials discovery based on densest ternary sphere packings
1. Diverse densest ternary sphere packings
R. Koshoji and T. Ozaki J. Phys. Commun. 6, 075002 (2022).
DOI:10.1088/2399-6528/ac7d38
2.

Prediction of quaternary hydrides based on densest ternary sphere packings
R. Koshoji, M. Fukuda, M. Kawamura and T. Ozaki Phys. Rev. Mater. 6, 114802 (2022).
DOI:10.1103/PhysRevMaterials.6.114802

OZEKI, Yukiyasu [ C class; 6000 (B), 0 (C) ] (238)— Development and applications of scaling analysis for critical phenomena— Gauss process regression applied to relaxation of ﬂuctuation for estimations of critical exponents
1. Size-Independent Scaling Analysis for Explosive Percolation
K. Hagiwara and Y. Ozeki Phys. Rev E 106, 054138 (2022).

PETERS, Robert [ C class; 2400 (B), 100 (C) ] (202)— Correlation induced phenomena in Kondo lattice systems
1. Quantum metric on the Brillouin zone in correlated electron systems and its relation to topology
for Chern insulators
T. Kashihara, Y. Michishita, and R. Peters Phys. Rev. B 107, 125116 (2023).
DOI:10.1103/PhysRevB.107.125116
2.

Low-energyexcitations and transport functions of the one-dimensional Kondo insulator
R. Peters and R. Rausch, submitted to SciPost Physics,

RAEBIGER, Hannes [ C class; 4000 (B), 350 (C) ] ()— First Principles calculation of carrier doping in Mott Insulators
SAITO, Shinji [ C class; 1200 (B), 0 (C) ] (283)— Theoretical stuidies on dynamics in biomolecular and liquid systems
SAKAGUCHI, Norihito [ C class; 7800 (B), 0 (C) ] (70)
— Reduction of Rare Metals in Fuel Cell and Formic Acid Decomposition Catalysts

416

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

SAKAI, Masatoshi [ B class; 300 (B), 70 (C) ] (338)— Charge distribution in low excitation state of organic charge order materials
SAKAI, Toru [ C class; 6600 (B), 700 (C) ] (223, 225)
— Magnetization Plateau with Spontaneous Symmetry Breaking— Numerical Study on Novel Spin Nematic Phase
1. Field-induced spin nematic Tomonaga-Luttinger liquid of the S = 1/2 spin ladder system withanisotropic ferromagnetic rung interaction
T. Sakai, R. Nakanishi, T. Yamada, R. Furuchi, H. Nakano, H. Kaneyasu, K. Okamoto and T.
Tonegawa, Phys. Rev. B 106 (2022) 064433
2.

S=2 Quantum Spin Chain with the Biquadratic Exchange Interaction
T. Sakai, T. Yamada, R. Nakanishi, R. Furuchi, H. Nakano, H. Kaneyasu, K. Okamoto and T.
Tonegawa, J. Phys. Soc. Jpn. 91 (2022) 074702

3.

The Haldane Gap of the S = 1 Heisenberg Antiferromagnetic Chain
H. Nakano, H. Tadano, N. Todoroki and T. Sakai, J. Phys. Soc. Jpn. 91 (2022) 074701

4.

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

5.

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

6.

Spin Nematic Liquid of the S = 1/2 Distorted Diamond Spin Chain in Magnetic Field
T. Sakai, H. Nakano, R. Fruchi and K. Okamoto, AIP Adv. 13 (2023) 015313

7.

Quantum Phase Transition of the Shastry-Sutherland System and ESR Forbidden Transition
T. Sakai, R. Furuchi and H. Nakano, to appear in JPS Conf. Proc.

8.

Field-Induced Spin Nematic Liquid of the S = 1/2 Bond-Alternating Chain with the Anisotropy
R. Nakanishi, T. Yamada, R. Furuchi, H. Nakano, H. Kaneyasu, K. Okamoto, T. Tonegawa and
T. Sakai, to appear in JPS Conf. Proc.

9.

Translational Symmetry Broken Magnetization Plateau of the S = 2 Antiferromagnetic Chainwith Anisotropies
T. Yamada, R. Nakanishi, R. Furuchi, H. Nakano, H. Kaneyasu, K. Okamoto, T. Tonegawa and
T. Sakai, to appear in JPS Conf. Proc.

10. Numerical Study of S = 1/2 Heisenberg Antiferromagnet on the Floret Pentagonal Lttice
R. Furuchi, H. Nakano and T. Sakai, to appear in JPS Conf. Proc.
11. Large-Scale Numerical Diagonalization Study of the Shastry-Sutherland Model
H. Nakano and T. Sakai, to appear in JPS Conf. Proc.
12. Nematic Tomonaga-Luttinger Liquid Phase in an S = 1/2 Ferromagnetic-Antiferromagnetic BondAlternating Chain
T. Tonegawa, K. Okamoto, K. Nomura and T. Sakai, to appear in JPS Conf. Proc.
13. Quantum spin nematic liquid in the low-dimensional anisotropic magnets -S = 1/2 delta spin
chain with the anisotropic ferromagnetic interaction in magnetic ﬁeldT. Sakai, R. Furuchi, H. Nakano and K. Okamoto, to apper in SciPost Physics

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

SAKAKIBARA, Hirofumi [ B class; 500 (B), 0 (C) ] (172)— A study of nickelate superconductors in ﬁrst-principles
SAKASHITA, Tatsuya [ B class; 200 (B), 60 (C) ] (347)— Development of integrated interface of eigensolvers Rokko and application to quantum spin systems
SASAKI, Takehiko [ C class; 1200 (B), 200 (C) ] (127)— Study on oxidation and sulfurization of platinum nanoparticles
SATO, Masahiro [ D class; 6000 (B), 250 (C) ] (75)
— Discovery of Super-Composite Electrical Insulating Materials Based on Multiscale Physics and Deep
Learning of Polymers
1. Extrapolative molecular property prediction using quantum chemistry-assisted machine learning
for accelerated materials discovery
H. Shimakawa, A. Kumada, and M. Sato, Nature Communications, in preparation2.

Direct measurement of charge trap depth in polymer nanocomposites
H. Suzuki, Y. Kubo, Y. Sekiguchi, M. Kobayashi, A. Kumada, and M. Sato Journal of Physics D:
Applied Physics, under review

3.

Au/ポリプロピレン界面，Au/ポリイミド界面のバンドアラインメントの解明
D. Katase, H. Suzuki, R. Yoshinaga, M. Kobayashi, A. Kumada, and M. Sato IEEJ Transactions
on Fundamentals and Materials, accepted for publication

4.

Probing the Band Alignment at the Metal/Dielectric Polymer interface
D. Katase, H. Suzuki, M. Kobayashi, A. Kumada, and M. Sato Transactions on Dielectrics andElectrical Insulation, under review

SATO, Ryuhei [ C class; 1200 (B), 0 (C) ] (281)— the study on super ionic conduction and phase transition by disordering of complex hydride
1. Topological Data Analysis of Ion Migration Mechanism
R. Sato, K. Akagi, S. Takagi, K. Sau, K. Kisu, H. Li, and S.-i. Orimo, J. Chem. Phys. 158,
144116 (2023).
DOI:10.1063/5.0143387
2.

A Noise-Robust Data Assimilation Method for Crystal Structure Prediction Using Powder Diﬀraction Intensity
S. Yoshikawa, R. Sato, R. Akashi, S. Todo, and S. Tsuneyuki, J. Chem. Phys. 157, 224112(2022).
DOI:10.1063/5.0125553

SATO, Shunsuke [ C class; 3200 (B), 0 (C) ] (113)— First-principles analysis for nonlinear optical responses based on the transition current density
1. Frequency-resolved microscopic current density analysis of linear and nonlinear optical phenomena
in solids
S. A. Sato, arXiv.2302.05859
DOI:10.48550/arXiv.2302.05859

SAWABE, Kyoichi [ C class; 5200 (B), 0 (C) ] (85)
— Prediction of CO adsorption energy on single atom catalysts embedded in TiO2 by machine learning

418

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

SEKI, Yuya [ B class; 400 (B), 70 (C) ] (328)— Analysis of Ising model in statistical-mechanical informatics
1. Black-box optimization for integer-variable problems using Ising machines and factorization machines
Y. Seki, R. Tamura, and S. Tanaka, arXiv.2209.01016
DOI:10.48550/arXiv.2209.01016

SHAO, Cheng [ C class; 3200 (B), 350 (C) ] ()— Machine-learning optimization of ionic liquids for energy storage application
SHIMADA, Toshihiro [ B class; 400 (B), 80 (C) ] (174)— Computational search for narrow bandgap organic charge transfer complex
1. Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diﬀraction
X. Yang, S. Yokokura, T. Nagahama, M. Yamaguchi, and T. Shimada, Polymers 14, 5406 (2022).
DOI:10.3390/polym14245406
2.

Synthesis of Epitaxial MoS2 /MoO2 CoreShell Nanowires by Two-Step Chemical Vapor Deposition
with Turbulent Flow and Their Physical Properties
M. Goto, I. Yamane, S. Arasawa, T. YAnase, S. Yokokura, T. Nagahama, Y. Chueh, Y. Shin, Y.
Kim, and T. Shimada, ACS Omega 7, 39362 (2022).
DOI:10.1021/acsomega.2c05586

SHIMAMURA, Kohei [ C class; 4200 (B), 350 (C) ] ()— Thermal Conductivity calculation with ANN potential for multi-component heterogeneous materials
1. Thermal conductivity calculation based on GreenKubo formula using ANN potential for β-Ag2 Se
Y. Takeshita, K. Shimamura, S. Fukushima, A. Koura, and F. Shimojo, J. Phys. Chem. Solids
163 (2022) 110580.
2.

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

SHIMOJO, Fuyuki [ C class; 5000 (B), 400 (C) ] (15)— First-Principles Molecular-Dynamics Study of Structural and Electronic Properties of Covalent Liquids and Glasses under Pressure
SHIMOKAWA, Tokuro [ C class; 4200 (B), 750 (C) ] (245)— Thermal eﬀects on quantum frustrated magnetisms— Thermal eﬀects on the frustrated magnets
1. Quantum paramagnetic states in the spin-1/2 distorted honeycomb-lattice Heisenberg antiferromagnet:Application to Cu2 (pymca)3 (ClO4 )T. Shimokawa, K. Takano, Z. Honda, A. Okutani, and M. Hagiwara, Phys. Rev. B 106, 134410(2022).
DOI:10.1103/PhysRevB.106.134410

SHINAOKA, Hiroshi [ C class; 4200 (B), 400 (C) ] (195)— First-principles calculations of dynamical susceptibilities for strongly correlated materials
SHINODA, Wataru [ E class; 29500 (B), 1300 (C) ] (216)— Large-scale Molecular Simulation of Soft Materials using All-Atom and Coarse-Grained Model

419

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

1.

Adsorption characteristics of peptides on ω-functionalized self-assembled monolayers: a molecular
dynamics study
H. O. S. Yadav, A.-T. Kuo, S. Urata, K. Funahashi, Y. Imamura, and W. Shinoda, Phys. Chem.
Chem. Phys. 24, 14805 (2022).
DOI:10.1039/D2CP01348G

2.

SPICA Force Field for Proteins and Peptides
S. Kawamoto, H. Liu, Y. Miyazaki, S. Seo, M. Dixit, R. DeVane, C. MacDarmaid, G. Fiorin, M.
L. Klein, and W. Shinoda, J. Chem. Theory Comput. 18, 3204 (2022).
DOI:10.1021/acs.jctc.1c01207

3.

Cooperative antimicrobial action of melittin on lipid membranes: A coarse-grained molecular
dynamics study
Y. Miyazaki and W. Shinoda, Biochim. Biophys. Acta-Biomembr. 1864, 183955 (2022).
DOI:10.1016/j.bbamem.2022.183955

4.

Amphotericin B assembles into seven-molecule ion channels: An NMR and molecular dynamics
study
Y. Umegawa, T. Yamamoto, M. Dixit, K. Funahashi, S. Seo, Y. Nakagawa, T. Suzuki, S. Matsuoka,
H. Tsuchikawa, Sh. Hanashima, T. Oishi, N. Matsumori, W. Shinoda, and M. Murata, Sci. Adv.
8, eabo2658 (2022).
DOI:10.1126/sciadv.abo2658

5.

Fluorescence Turn‐on of Tetraphenylethylene Derivative by Transfer from Cyclodextrin to Liposomes, HeLa cells, and E. coli
K. Masuda, R. Omokawa, R. Kawasaki, Y. Mise, Y. Ooyama, S. Harada, W. Shinoda, and A.
Ikeda, Chem. Eur. J. 29, e202203071 (2023).
DOI:10.1002/chem.202203071

6.

Liquid Structures and Ion Dynamics of Ionic Liquids viewed from Intermolecular Interactions
S. Tsuzuki, and W. Shinoda, Chem. Rec. e202200272 (2023).
DOI:10.1002/tcr.202200272

7.

Self-Assembly of Glycerol-Amphiphilic Janus Dendrimers Ampliﬁes and Indicates Principles for
the Selection of Stereochemistry by Biological Membranes
D. Zhang, Q. Xiao, M. Rahimzadeh, M. Liu, C. Rodriguez-Emmenegger, Y. Miyazaki, W. Shinoda,
and V. Percec, J. Am. Chem. Soc. 145, 4311 (2023).
DOI:10.1021/jacs.3c00389

SHINOHARA, Yasushi [ C class; 1800 (B), 0 (C) ] (124)— First-principles simulations for optical absorption of dielectrics under multi-color laser ﬁeld
1. Semiclassical description of electron dynamics in extended systems under intense laser ﬁelds
M. Tani, K. Sasaki, Y. Shinohara, and K. L. Ishikawa, Phys. Rev. B 106, 195141 (2022).
DOI:10.1103/PhysRevB.106.195141

SHIOMI, Junichiro [ C class; 9400 (B), 900 (C) ] (59)
— Development of Thermal Functional Materials Based on First-principles Simulations
1. Anharmonic phonon renormalization and thermal transport in the type-I Ba8 Ga16 Sn30 clathratefrom ﬁrst principles
M. Ohnishi, T. Tadano, S. Tsuneyuki, and J. Shiomi, Phys. Rev. B 106, 24303 (2022).
DOI:10.1103/PhysRevB.106.024303
2.

A Qualitative Study of the Disorder Eﬀect on the Phonon Transport in a Two-Dimensional

420

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Graphene/h-BN Heterostructure
Y Liu, W Ren, M An, L Dong, L Gao, X Shai, T Wei, L Nie, S Hu and C Zeng, Frontiers inMaterials 9, 913764 (2022).
DOI:10.3389/fmats.2022.913764
3.

Photonic design for color compatible radiative cooling accelerated by materials informatics
Jiang Guo, Shenghong Ju, Yaerim Lee, A. Alperen Gunay, Junichiro Shiomi, International Journalof Heat and Mass Transfer 195, 123193 (2022).
DOI:10.1016/j.ijheatmasstransfer.2022.123193

4.

P-TRANS: A Monte Carlo ray-tracing software to simulate phonon transport in arbitrary nanostructures
C. Shao, T. Hori, and J. Shiomi, Comput. Phys. Commun. 276, 108361 (2022).
DOI:10.1016/j.cpc.2022.108361

5.

Negligible contribution of inter-dot coherent modes to heat conduction in quantum-dot superlattice
C. Shao and J. Shiomi, Mater. Today Phys. 22, 100601 (2022).
DOI:10.1016/j.mtphys.2021.100601

SHIRAI, Tatsuhiko [ B class; 1000 (B), 80 (C) ] (290)— An Ising machine based on multi-spin ﬂip method— Quantum algorithm for an Ising machine
1. Multi-spin-ﬂip engineering in an Ising machine
T. Shirai and N. Togawa, IEEE Transactions on Computers 72 (2022) 759.
2.

Spin-Variable Reduction Method for Handling Linear Equality Constraints in Ising Machines
T. Shirai and N. Togawa IEEE Transactions on Computers (Early Access)

SHIRAISHI, Kenji [ C class; 10000 (B), 0 (C) ] (62,63)— First Principles Studies on Si-rich a-SiN for Flash Memory Application— First Principles Studies on Spin Tranfer Torque Magnetic Randum Access Memory (STT-MRAM)
1. Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of ﬂoating
gap states
F. Nanataki, K. Shiraishi, J. Iwata, Y. Matsushita, and A. Oshiyama, Phys. Rev. B, 106, (2022)
155201
2.

Eﬀect of interfacial nitrogen defects on tunnel magnetoresistance in an Fe/MgO/Fe magnetic
tunnel junction
Y. Ogawa, M. Araidai, T. Endoh, and K. Shiraishi, J. Appl. Phys., 132, (2022) 213904

3.

Microscopic physical origin of charge traps in 3D NAND ﬂash memories
F. Nanataki, J. Iwata, K. Chokawa, M. Araidai, A. Oshiyama, and K. Shiraishi, Jpn. J. Appl.
Phys., 62, (2023) SC1038

4.

Eﬀect of MgO Grain Boundaries on the Interfacial Perpendicular Magnetic Anisotropy in Spintransfer torque Magnetic Random-Access Memory: A First-Principles Study
K. Morishita, Y. Harashima, M. Araidai, T. Endoh, and K. Shiraishi, IEEE Transactions on
Magnetics, 59 (2023) 1

SHUDO, Ken-ichi [ C class; 1200 (B), 50 (C) ] (133)— Ultrafast adsorption states of two-dimensional metal-organic-frameworks and semiconductors
1. K-point longitudinal acoustic phonons are responsible for ultrafast intervalley scattering in mono-421

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

layer MoSe2
S. Bae, K. Matsumoto, H. Raebiger, K.-i. Shudo, Y.-H. Kim, Ø. S. Handegård, T. Nagao, M.
Kitajima, Y. Sakai, X. Zhang, R. Vajtai, P. Ajayan, J. Kono, J. Takeda, and I. Katayama, Nat.
Commun. 13, 4279 (2022).
DOI:10.1038/s41467-022-32008-6

SUGINO, Osamu [ E class; 16500 (B), 1300 (C) ] (47)
— Prediction of material properties using the density functional theory
1. Roadmap on Machine Learning in Electronic Structure
H. J. Kulik et al. Electron. Struct. 4, 023004 (2022).
DOI:10.1088/2516-1075/ac572f
2.

First-principles electronic structure investigation of HgBa2 Can − 1 Cun O2n+2+x with the SCAN
density functional
A. N. Tatan, J. Haruyama, and O. Sugino AIP Adv. 12, 105308 (2022).
DOI:10.1063/5.0098554

3.

Eﬀect of Nitrogen Doping and Oxygen Vacancy on the Oxygen Reduction Reaction on the Tetragonal Zirconia(101) Surface
S. Muhammady, J. Haruyama, S. Kasamatsu, and O. Sugino J. Phys. Chem. C 126, 15662 (2022).
DOI:10.1021/acs.jpcc.2c04132

SUWA, Hidemaro [ C class; 5000 (B), 450 (C) ] (240)— Large-scale simulation of spin dynamics in the vicinity of a phase transition point
1. Lifted directed-worm algorithm
H. Suwa, Phys. Rev. E 106, 055306 (2022).
DOI:10.1103/PhysRevE.106.055306
2.

Reducing rejection exponentially improves Markov chain Monte Carlo sampling
H. Suwa, submitted to Physica A: Statistical mechanics

SUZUKI, Takafumi [ C class; 2800 (B), 300 (C) ] (265)— Dynamical properties of the extended Kitaev-Γ model on a honeycomb lattice
SUZUKI, Takehito [ B class; 200 (B), 40 (C) ] (348)— Determining the period of the mainshock repetition with foreshocks in terms of permeability proﬁle— Estimation of the transition time from slow to fast earthquakes and its mathematical implications
1. Deriving the slip front propagation velocity with the slip-dependent and slip-velocity-dependent
friction laws via the use of the linear marginal stability hypothesis
T. Suzuki Phys. Rev. E 106, 015002 (2022).
DOI:10.1103/PhysRevE.106.015002

SUZUKI, Yoshikazu [ B class; 100 (B), 30 (C) ] ()— Electronic state calculation of inorganic energy materials using Quantum Espresso
SUZUKI, Yuji [ C class; 4400 (B), 0 (C) ] (95)
— Development of Polymer Electret Materials for Energy Harvesting Using Machine Learning
1. Property Prediction of Polymer Electret Material with Physics-informed Neural Network
Y. Zhang, K. Suzuki, and Y. Suzuki, 日本機械学会熱工学コンファレンス 2022, 東京, A234, (2022).
2.

Intrinsically-stretchable Polymer Electret for Powering Skin Electronics

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

R. Wang, K. Suzuki, T. Miyoshi, and Y. Suzuki, 1th Int. Conf. on Micro and Nanotechnology
for Power Generation and Energy Conversion Applications (PowerMEMS 2022), Salt Lake City,
T1A-01 (2022).
3.

エレクトレットを用いた環境発電
鈴木 雄二, 静電気学会誌, 49(2), 50 (2022).

TAKAYAMA, Akari [ B class; 300 (B), 0 (C) ] (344)— Structure analysis of borophene by using 2DMAT
1. Structure of χ3 borophene studied by total-reﬂection high-energy positron diﬀraction (TRHEPD)
Y. Tsujikawa, M. Shoji, M. Hamada, T. Takeda, I. Mochizuki, T. Hyodo, I. Matsuda, and A.
Takayama Molecules 27, 4219 (2022).
DOI:10.3390/molecules27134219

TAKETSUGU, Tetsuya [ C class; 2200 (B), 250 (C) ] (117)— Ab initio study on the structure and functions of nanomaterials
1. Superior Multielectron-Transferring Energy Storage by π-d Conjugated Frameworks
D. Xia, K. Sakaushi, A. Lyalin, K. Wada, S. Kumar, M. Amores, H. Maeda, S. Sasaki, T. Taketsugu, and H. Nishihara Small, 18, 2202861 (2022).
DOI:10.1002/smll.202202861

TAMURA, Ryo [ B class; 300 (B), 80 (C) ] (334)— Development of black-box optimization method for phase diagram
1. Machine-learning-based phase diagram construction for high-throughput batch experiments
R. Tamura, G. Deﬀrennes, K. Han, T. Abe, H. Morito, Y. Nakamura, M. Naito, R. Katsube,
Y. Nose, and K. Terayama Science and Technology of Advanced Materials: Methods 2 (2022)
153.
2.

Bayesian optimization package: PHYSBO
Y. Motoyama, R. Tamura, K. Yoshimi, K. Terayama, T. Ueno, and K. Tsuda, Comput. Phys.
Commun. 278 (2022) 108405.

3.

Automatic Rietveld reﬁnement by robotic process automation with RIETAN-FP
R. Tamura, M. Sumita, K. Terayama, K. Tsuda, F. Izumi, and Y. Matsushita Science and Technology of Advanced Materials: Methods 2 (2022) 435.

TANAKA, Shu [ B class; 300 (B), 70 (C) ] (336)— Study on novel algorithm for Ising machines
1. A phase-ﬁeld model by an Ising machine and its application to the phase-separation structure ofa diblock polymer
K. Endo, Y. Matsuda, S. Tanaka, and M. Muramatsu, Sci. Rep. 12, 10794 (2022).
DOI:10.1038/s41598-022-14735-4
2.

Black-box optimization for integer-variable problems using Ising machines and factorization machines
Y. Seki, R. Tamura, and S. Tanaka, submitted to IEEE Access.

3.

Towards optimization of photonic-crystal surface-emitting lasers via quantum annealing
T. Inoue, Y. Seki, S. Tanaka, N. Togawa, K. Ishizaki, and S. Noda Opt. Exp. 30, 43503 (2022).
DOI:10.1364/OE.476839

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

4.

Quantum annealing and computation: challenges and perspectives
B. K. Chakrabarti, H. Leschke, P. Ray, T. Shirai, and S. Tanaka Phil. Trans. Roy. Soc. A 381,
20210419 (2023).
DOI:10.1098/rsta.2021.0419

5.

ISAAQ: Ising Machine Assisted Quantum Compiler
S. Naito, Y. Hasegawa, Y. Matsuda, and S. Tanaka submitted to PRX Quantum.

TATETSU, Yasutomi [ C class; 3600 (B), 350 (C) ] (107)— Ab-initio research on nano structures of materials’ surfaces and grain boundaries with magnetic
elements
TEN-NO, Seiichiro L. [ D class; 10000 (B), 500 (C) ] (57)— Theoretical study of point defects in visible-light-driven semiconductor photocatalysts using ﬁrstprinciples calculations
TERAO, Takamichi [ B class; 1000 (B), 170 (C) ] (285)— Structural formation of inverse patchy particles
1. Eigenstates in gainloss systems of metallic-mean quasiperiodic chains
T. Terao, Physica D 444, 133612 (2023).

TEZUKA, Masaki [ C class; 3400 (B), 400 (C) ] (257)— Measurement-induced phase transition and chaotic dynamics in quantum many-body systems
1. Binary-coupling sparse Sachdev-Ye-Kitaev model: An improved model of quantum chaos andholography
M. Tezuka, O. Oktay, E. Rinaldi, M. Hanada, and F. Nori, Phys. Rev. B 107, L081103 (2023).
DOI:10.1103/PhysRevB.107.L081103
2.

Hayden-Preskill Recovery in Hamiltonian Systems
Y. Nakata and M. Tezuka, submitted to Phys. Rev. Lett.

Data Repository
Dataset for ”Binary-coupling sparse Sachdev-Ye-Kitaev model: an improved model of quantum chaosand holography”
https://zenodo.org/record/7514850
DOI:10.5281/zenodo.7514849

TODO, Synge [ C class; 6400 (B), 500 (C) ] (226)— Simulation of quantum many-body systems by tensor network and sampling
1. Optimized Implementation for Calculation and Fast-Update of Pfaﬃans Installed to the OpenSource Fermionic Variational Solver mVMC
R.Q. G. Xu, T. Okubo, S. Todo, and M. Imada Comp. Phys. Comm. 277, 108375 (2022).
DOI:10.1016/j.cpc.2022.108375
2.

Nematicity and fractional magnetization plateaus induced by spin-lattice coupling in the classicalkagome-lattice Heisenberg antiferromagnet
M. Gen and H. Suwa, Phys. Rev. B 105, 174424 (2022).
DOI:10.1103/PhysRevB.105.174424

3.

TeNeS: Tensor Network Solver for Quantum Lattice Systems
Y. Motoyama, T. Okubo, K. Yoshimi, S. Morita, T. Kato, and N. Kawashima, Comp. Phys.
Comm. 279, 108437 (2022).

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

DOI:10.1016/j.cpc.2022.108437
4.

Quasi-Two-Dimensional Anomalous Hall Mott Insulator of Topologically Engineered Jeﬀ=1/2
Electrons
J. Yang, H. Suwa, D. Meyers, H. Zhang, L. Horak, Z. Wang, G. Fabbris, Y. Choi, J. Karapetrova,
J.-W. Kim, D. Haskel, P. J. Ryan, M. P. M. Dean, L. Hao, and J. Liu Phys. Rev. X 12, 031015(2022).
DOI:10.1103/PhysRevX.12.031015

5.

MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials
science simulations
Y. Motoyama, K. Yoshimi, T. Kato, and S. Todo, Software X 20, 101210 (2022).
DOI:10.1016/j.softx.2022.101210

6.

Bond-weighting method for the Grassmann tensor renormalization group
S. Akiyama, J. High Energy Phys. 11, 030 (2022).
DOI:10.1007/JHEP11(2022)030

7.

Lifted directed-worm algorithm
H. Suwa, Phys. Rev. E 106, 055306 (2022).
DOI:10.1103/PhysRevE.106.055306

8.

A Noise-Robust Data Assimilation Method for Crystal Structure Prediction Using Powder Diﬀraction Intensity
S. Yoshikawa, R. Sato, R. Akashi, S. Todo, and S. Tsuneyuki, J. Chem. Phys. 157, 224112(2022).
DOI:10.1063/5.0125553

TOHYAMA, Takami [ C class; 4200 (B), 0 (C) ] (198)— Transient absorption spectrum in photo-excited one-dimensional Mott insulator
1. Glassy dynamics of the one-dimensional Mott insulator excited by a strong terahertz pulse
K. Shinjo, S. Sota, and T. Tohyama, Phys. Rev. Res. 4, L032019 (2022).
DOI:10.1103/PhysRevResearch.4.L032019
2.

Controlling inversion and time-reversal symmetries by subcycle pulses in the one-dimensional
extended Hubbard model
K. Shinjo, S. Sota, S. Yunoki, and T. Tohyama, arXiv:2211.08694, submitted to Phys. Rev. B
DOI:10.48550/arXiv.2211.08694

TOKUMOTO, Yuki [ B class; 400 (B), 70 (C) ] (177)— Exploring dopants aiming at achieving high bulk insulation in Pb-based topological insulators
TONEGAWA, Takashi [ B class; 800 (B), 0 (C) ] (309)— Numerical Study of the One-Dimensional Quantum Spin Systems
1. S=2 Quantum Spin Chain with the Biquadratic Exchange Interaction
T. Sakai, T. Yamada, R. Nakanishi, R. Furuchi, H. Nakano, H. Kaneyasu, K. Okamoto, and T.
Tonegawa, J. Phys. Soc. Jpn. 91, 074702 (2022).
2.

Field-induced spin nematic Tomonaga-Luttinger liquid of the S=1/2 spin ladder system withanisotropic ferromagnetic rung interaction
T. Sakai, R. Nakanishi, T. Yamada, R. Furuchi, H. Nakano, H. Kaneyasu, K. Okamoto, and T.
Tonegawa, Phys. Rev. B. 106, 064433 (2022).

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TOYODA, Masayuki [ B class; 400 (B), 0 (C) ] (182)— Electronic Structure of Novel 2D Boron Monosulﬁde and Design of Related Materials
1. Rhombohedral Boron Monosulﬁde as a p-Type Semiconductor
N. Watanabe, K. Miyazaki, M. Toyoda, K. Takeyasu, N. Tsujii, H. Kusaka, A. Yamamoto, S. Saito,
M. Miyakawa, T. Taniguchi, T. Aizawa, T. Mori, M. Miyauchi, and T. Kondo, Molecules 28, 1896
(2023).
DOI:10.3390/molecules28041896
2.

Direct Imaging of Band Structure for Powdered Rhombohedral Boron Monosulﬁde by Microfocused ARPES
K. Sugawara, H. Kusaka, T. Kawakami, K. Yanagizawa, A. Honma, S. Souma, K. Nakayama,
M. Miyakawa, T. Taniguchi, M. Kitamura, K. Horiba, H, Kumigashira, T. Takahashi, S. Orimo,
M. Toyoda, S. Saito, T. Kondo, and T. Sato, Nano Lett. 23, 1673 (2023).
DOI:10.1021/acs.nanolett.2c04048

TRAN, Ba Hung [ E class; 2200 (B), 300 (C) ] (115)— Computational screening for magnetocaloric materials and permanent magnets
1. Direct and inverse magnetocaloric eﬀects in FeRh alloy
H. B. Tran, T. Fukushima, H. Momida, K. Sato, Y. Makino, and T. Oguchi J. Alloys Compd.
926, 166718 (2022).
DOI:10.1016/j.jallcom.2022.166718
2.

Eﬀect of magnetocrystalline anisotropy on magnetocaloric properties of AlFe2 B2 compound
H. B. Tran, H. Momida, Y. Matsushita, K. Sato, Y. Makino, K. Shirai, and T. Oguchi Phys. Rev.
B 105, 134402 (2022).
DOI:10.1103/PhysRevB.105.134402

3.

Insight into anisotropic magnetocaloric eﬀect of CrI3
H. B. Tran, H. Momida, Y. Matsushita, K. Shirai, and T. Oguchi Acta Mater. 231, 117851 (2022).
DOI:10.1016/j.actamat.2022.117851

4.

Dzyaloshinskii-Moriya interaction in Nd2 Fe14 B as the origin of spin reorientation and rotating
magnetocaloric eﬀect
H. B. Tran, and Y. Matsushita Appl. Mater. Today 32, 101825 (2023).
DOI:10.1016/j.apmt.2023.101825

5.

Skyrmions in van der Waals centrosymmetric materials with Dzyaloshinskii-Moriya interactions
H. B. Tran, and Y. Matsushita under review
DOI:10.48550/arXiv.2209.02333

TSUKAHARA, Noriyuki [ B class; 200 (B), 60 (C) ] (187)— DFT calculations of organic halogen molecules and their reaction products on metal surfaces
1. Substrate-Selective Intermolecular Interaction and the Molecular
1,3,5-Tris(4√ Self-Assemblies:√
bromophenyl)benzene Molecules on the Ag(111) and Si(111) ( 3 × 3)-Ag Surfaces
N. Tsukahara, and J. Yoshinobu, Langmuir 38, 8881 (2022).
DOI:10.1021/acs.langmuir.2c00991
2.

Surface-supported 2D metal-organic framework as a template to arrange metal clusters
N. Tsukahara, R. Arafune, and J. Yoshinobu, submitted to Langmuir426

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoTSUNEYUKI, Shinji [ C class; 6200 (B), 0 (C) ] (76)— First-principle study of photoresponsive functional materials
1. Lattice Dielectric Properties of Rutile TiO2 : First-Principles Anharmonic Self-Consistent Phonon
Study
T. Amano, T. Yamazaki, R. Akashi, T. Tadano, and S. Tsuneyuki, Phys. Rev. B 107, 094305(2023).
DOI:10.1103/PhysRevB.107.094305
2.

A noise-robust data assimilation method for crystal structure determination using powder diﬀraction intensity
S. Yoshikawa, R. Sato, R. Akashi, S. Todo and S. Tsuneyuki, J. Chem. Phys. 157, 224112(2022).
DOI:10.1063/5.0125553

3.

First-Principles Study of the Optical Dipole Trap for Two-Dimensional Excitons in Graphane
H. Katow, R. Akashi, Y. Miyamoto, and S. Tsuneyuki, Phys. Rev. Lett. 129, 047401 (2022).
DOI:110.1103/PhysRevLett.129.047401

4.

Anharmonic phonon renormalization and thermal transport in the type-I Ba8 Ga16 Sn30 clathratefrom ﬁrst principles
M. Ohnishi, T. Tadano, S. Tsuneyuki, and J. Shiomi, Phys. Rev. B 106, 024303 (2022).
DOI:10.1103/PhysRevB.106.024303

UCHIDA, Ken [ C class; 2800 (B), 400 (C) ] ()— Calculation of thermal and electrical properties of tungsten bronze
UCHIDA, Takashi [ B class; 200 (B), 60 (C) ] (346)— Magnetic structures of multiple-Q orders in inversion-symmetric Hubbard models
UJIHARA, Toru [ C class; 5200 (B), 0 (C) ] ()— Analysis of the behavior of third elements to the solvent in the SiC solution method
USUI, Hidetomo [ B class; 500 (B), 90 (C) ] (168)— First principles study on the band structures of high entropy compounds
WAKABAYASHI, Daisuke [ B class; 400 (B), 0 (C) ] (331)— Large-scale molecular-dynamics simulation of pressure-induced coordination change in silica glasswith ANN potentials
WATANABE, Hiroshi [ C class; 12200 (B), 950 (C) ] (218)— Molecular dynamics study of dynamic properties of interface structure— Non-equilibrium relaxation analysis on J1-J2 frustrated Ising model
1. Eﬀect of surfactants on the elasticity of the liquidliquid interface
S. Kikuchi and H. Watanabe, J. Chem. Phys. 158, 124901 (2023).
DOI:10.1063/5.0138733
2.

Non-monotonic behavior of the Binder parameter in discrete spin systems
H. Watanabe, Y. Motoyama, S. Morita, N. Kawashima, Prog. Theor. Exp. Phys. 2023, 033A02(2023).
DOI:10.1093/ptep/ptad022

WATANABE, Hiroshi [ B class; 400 (B), 80 (C) ] (207)— Uniﬁed description of cuprate high-temperature superconductors using multiband models

427

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

1.

Monte Carlo study of cuprate superconductors in a four-band d-p model: Role of orbital degrees
of freedom
H. Watanabe, T. Shirakawa, K. Seki, H. Sakakibara, T. Kotani, H. Ikeda, and S. Yunoki, J.
Phys.: Condens. Matter 35, 195601 (2023).
DOI:10.1088/1361-648X/acc0bf

WATANABE, Satoshi [ C class; 10800 (B), 900 (C) ] (56)
— Analyses on local properties at complex structures such as surfaces interfaces and defects via machinelearning potentials— Analyses related to atomic structures and atom dynamics at complex structures such as surfaces
interfaces and defects
1. Using neural network potentials to study defect formation and phonon properties of nitrogenvacancies with multiple charge states in GaN
K. Shimizu, Y. Dou, E.F. Arguelles, T. Moriya, E. Minamitani, and S. Watanabe, Phys. Rev. B
106, 054108 (2022).
DOI:10.1103/PhysRevB.106.054108
2.

Realistic simulation of thermoelectric characteristics of organic semiconductors based on electronic
structure calculations
M. Ohno, K. Shimizu, and S. Watanabe, Appl. Phys. Express 16, 011005 (2023).
DOI:10.35848/1882-0786/acaaee

YAMADA, Atsuo [ C class; 3200 (B), 350 (C) ] (111)— Theoretical Analysis on Structure/Electronic State of Novel Energy Storage Materials
1. Kinetic Square Scheme in Oxygen-Redox Battery Electrodes
K. Kawai, X. M. Shi, N. Takenaka, J. Jang, B. M. de Boisse, A. Tsuchimoto, D. Asakura, J.
Kikkawa, M. Nakayama, M. Okubo, and A. Yamada, Energy Environ. Sci. 15, 2591 (2022).
DOI:10.1039/D1EE03503G
2.

Anhydrous Fast Proton Transport Boosted by the Hydrogen Bond Network in a Dense Oxide-Ion
Array of α-MoO3
Z. Ma, X. M. Shi, S. Nishimura, S. Ko, M. Okubo, and A. Yamada, Adv. Mater. 34, 2203335(2022).
DOI:10.1002/adma.202203335

3.

Electrode Potential Inﬂuences the Reversibility of Lithium-Metal Anodes
S. Ko, T. Obukata, T. Shimada, N. Takenaka, M. Nakayama, A. Yamada, and Y. Yamada Nat.
Energy 7, 1217 (2022).
DOI:10.1038/s41560-022-01144-0

YAMADA, Atsushi [ C class; 800 (B), 200 (C) ] ()— Studies of the superconductivity and magnetic states in the strongly correlated electron systems using
Hubbard models.
YAMADA, Masahiko [ E class; 4000 (B), 850 (C) ] (246)— Density matrix renormalization group study of SU(N) Heisenberg models
1. Matrix Product Renormalization Group: Potential Universal Quantum Many-Body Solver
M. G. Yamada, T. Sanno, M. O. Takahashi, Y. Akagi, H. Suwa, S. Fujimoto, and M. Udagawa,submitted to Phys. Rev. Lett.

428

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

YAMAGUCHI, Naoya [ B class; 700 (B), 100 (C) ] (156)— Development of Eﬃcient Evaluation Methods of Berry-phase-mediated Physical Properties for Large
Scale Systems Using the First-principles LCPAO Method
1. First-principles LCPAO approach for insulators under ﬁnite electric ﬁelds with forces
N. Yamaguchi and F. Ishii, Comput. Phys. Commun. 280, 108487 (2022).
DOI:10.1016/j.cpc.2022.108487
2.

First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase
H. Sawahata, N. Yamaguchi, S. Minami, and F. Ishii, Phys. Rev. B 107, 024404 (2023).
DOI:10.1103/PhysRevB.107.024404

3.

First-principles study of anomalous Hall eﬀect and anomalous Nernst eﬀect in Fe 2 Si
Y. Morishima, N. Yamaguchi, H. Sawahata, and F. Ishii, Jpn. J. Appl. Phys. 62, SD1019 (2023).
DOI:10.35848/1347-4065/acaca6

4.

Persistent spin helix on a diamond surface
H. P. Kadarisman, N. Yamaguchi, and F. Ishii, Appl. Phys. Express 16, 023001 (2023).
DOI:10.35848/1882-0786/acb486

5.

Seebeck-induced anomalous Nernst eﬀect in van der Waals MnBi2 Te4 layers
Y. Morishima, N. Yamaguchi, H. Sawahata, and F. Ishii, Appl. Phys. Express 16, 043003 (2023).
DOI:10.35848/1882-0786/accacc

6.

Prediction of wide-gap topological insulating phase in metastable BiTeI
Y. Zhang, N. Yamaguchi, H. Sawahata, and F. Ishii, Appl. Phys. Express, in press
DOI:10.35848/1882-0786/acccd3

YAMAJI, Youhei [ E class; 15000 (B), 1150 (C) ] (189)— Phase competition induced by long-range Coulomb interactions in candidate materials of Kitaev’squantum spin liquid
1. Superconductivity in Bilayer tt′ Hubbard Models
A. Iwano and Y. Yamaji, J. Phys. Soc. Jpn. 91, 094702 (2022).
DOI:10.7566/JPSJ.91.094702

YAMAMOTO, Tsuyoshi [ D class; 1000 (B), 0 (C) ] (297)— Theory of microwave scattering in a dissipative superconducting circuit element
YAMASHITA, Tomoki [ C class; 4000 (B), 350 (C) ] (103)— Development of crystal structure prediction method and material search
1. Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction
T. Yamashita, H. Kino, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth
2, 67 (2022).
DOI:10.1080/27660400.2022.2055987
2.

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

YAMAUCHI, Kunihiko [ C class; 3200 (B), 0 (C) ] (112)— First-principles design of novel topological materials and evaluation of anomalous Hall conductivity
1. Microscopic origin of magnetism in monolayer 3d transition metal dihalides429

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

K. Riedl, D. Amoroso, S. Backes, A. Razpopov, T. P. T. Nguyen, K. Yamauchi, P. Barone, S. M.
Winter, S. Picozzi, and R. Valenti Phys. Rev. B 106, 035156 (2022).
DOI:10.1103/PhysRevB.106.035156
2.

Rhombic Fermi surfaces in a ferromagnetic MnGa thin ﬁlm with perpendicular magnetic anisotropy
M. Kobayashi, N. H. D. Khang, T. Takeda, K. Araki, R. Okano, M. Suzuki, K. Kuroda, K. Yaji,
K. Sugawara, S. Souma, K. Nakayama, K. Yamauchi, M. Kitamura, K. Horiba, A. Fujimori, T.
Sato, S. Shin, M. Tanaka, and P. N. Hai, Phys. Rev. Mater. 6, 074403 (2022).
DOI:10.1103/PhysRevMaterials.6.074403

3.

Inﬂuence of Orbital Character on the Ground State Electronic Properties in the van Der Waals
Transition Metal Iodides VI3 and CrI3a) A. De Vita, T. T. P. Nguyen, R. Sant, G. M. Pierantozzi, D. Amoroso, C. Bigi, V. Polewczyk,
G. Vinai, L. T. Nguyen, T. Kong, J. Fujii, I. Vobornik, N. B. Brookes, G. Rossi, R. J. Cava, F.
Mazzola, K. Yamauchi, S. Picozzi, and G. Panaccione, Nano Lett. 22, 7034 (2022).
DOI:10.1021/acs.nanolett.2c01922

4.

Ab initio prediction of anomalous Hall eﬀect in antiferromagnetic CaCrO3
T. P. T. Nguyen and K. Yamauchi, Phys. Rev. B 107, 155126 (2023).
DOI:10.1103/PhysRevB.107.155126

YANAGISAWA, Susumu [ C class; 8000 (B), 0 (C) ] (68)
— First-principles band structure calculation with the electron-phonon coupling at ﬁnite temperature— First-principles bandstructure calculation of organic crystals with the electron-phonon coupling
1. Phonon dispersion of the organic semiconductor rubrene
K. Takada, K. Yoshimi, S. Tsutsui, K. Kimura, K. Hayashi, I. Hamada, S. Yanagisawa, N. Kasuya,
S. Watanabe, J. Takeya, and Y. Wakabayashi, Phys. Rev. B 105, 205205 (2022).
DOI:10.1103/PhysRevB.105.205205

YANAGISAWA, Takashi [ B class; 700 (B), 140 (C) ] (205)— Numerical study of electronic states in strongly correlated electron systems— Numerical study of electronic states of strongly correlated electron systems
1. Ferromagnetic diagonal stripe states in the two-dimensional Hubbard model with U ≤ ∞M. Miyazaki, T Yanagisawa Phys. Lett. A 446 (2022) 128276
2.

Quasi-ﬂat-band in s1/s2 pyrochlore oxides and the eﬀect of spin-orbit interaction
I. Hase, Y. Higashi, T. Yanagisawa J. Phys. Conf. Ser. 2164 (2022) 012063

3.

Field resilient superconductivity in atomic layer crystalline materials
Y. Higashi, S. Yoshizawa, T. Yanagisawa et al. unpublished

YASUDA, Chitoshi [ C class; 2400 (B), 0 (C) ] (271)— Numerical study of magnetism in the honeycomb-lattice spin systems
YASUDA, Yusuke [ B class; 900 (B), 160 (C) ] (295, 296)
— Rheology Simulation of Dynamically Cross-linked Elastomers— Structural Analysis and Mechanical Properties Simulations of Polymer Networks with Various Network Structures
1. Coarse-grained Molecular Dynamics Simulations of Dynamic Bond Elastomers using Inter-beadPotentials for Entropy- and Enthalpy-driven Mechanisms in Their Dynamics and Mechanical
Properties
Y. Yasuda, S. Nakagawa, H. Houjou, N. Yoshie and H. Morita, under review

430

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

YOKO, Akira [ C class; 8600 (B), 800 (C) ] (64)
— Hydrogen production by water splitting on CeO2 (100) facet— Theoretical study for structure and property of metal oxide nanoclusters
YOKOI, Tatsuya [ C class; 4000 (B), 350 (C) ] (101)— High-accuracy machine-learning interactomic potential and massively large-scale molecular simulation
for miscroscopic mechanisms of grain-boundary-dislocation interactions
YOKOMORI, So [ B class; 500 (B), 90 (C) ] (166)— Study of eﬀects of modulation of molecular arrangement for electronic structure of single-component
molecular conductors with canted antiferromagnetism
YOSHIMOTO, Yuta [ C class; 8600 (B), 800 (C) ] (220)— Constructing a dataset of frequency-dependent dielectric properties of polymeric materials— Constructing a dataset of thermal and dielectric properties of ﬂuoropolymers
YUAN, Zhicheng [ C class; 200 (B), 100 (C) ] ()— Numerical study of the contact line dynamics on a hybrid hydrophilic surface431

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo◦ A classSince this class is for trial use, research reports are not required.
When other classes are also used, their publications are shown in the list of B–E classes.
Then, the pages of their reports and publications are given in ( ).
AKIYAMA, Ryota [ A class; 100 (B), 50 (C) ] ()— Band calculations of atomic-layer α-Sn on SnTeBUERKLE, Marius [ A class; 100 (B), 50 (C) ] (383)— First-principles computational study of nanocrystals for photovoltaic applications
FUKUI, Kiyu [ A class; 100 (B), 50 (C) ] ()— Program development of functional renormalization group for spin models with nondiagonal interactions
HASEGAWA, Taisuke [ A class; 100 (B), 50 (C) ] ()— Analyzing the pump-probe spectra by molecular dynamics simulations
HATANO, Naomichi [ A class; 100 (B), 50 (C) ] ()— Dynamics of Quantum Walks in Higher Dimensions
1. Proposal of multidimensional quantum walks to explore Dirac and Schrdinger systems
M. Yamagishi, N. Hatano, K.-I. Imura, and H. Obuse Phys. Rev. A 107, 042206 (2023).
DOI:10.1103/PhysRevA.107.042206

HOSONO, Nobuhiko [ A class; 100 (B), 50 (C) ] ()— Molecular Dynamics Simulation of Molecular Diﬀusion in Metal-Organic Frameworks
JESCHKE, Harald [ A class; 100 (B), 50 (C) ] (247, 248, 394)
— FLEX computation of susceptibility and superconductivity of β ′′ -(ET)2 X charge transfer salts
KAGAWA, Fumitaka [ A class; 100 (B), 50 (C) ] ()— Emergent Electric Field induced by current-driven ferromagnetic domain walls
KATO, Yasuyuki [ A class; 100 (B), 50 (C) ] ()— Theoretical study of topological phase transition and emergent electromagnetic phenomena in magnetic
metals
1. Hidden topological transitions in emergent magnetic monopole lattices
Y. Kato and Y. Motome, Phys. Rev. B. 107, 094437 (2023).
DOI:10.1103/PhysRevB.107.094437

KIM, Kang [ A class; 100 (B), 50 (C) ] ()— Molecular dynamics simulations for interfacial water in acrylate polymers
KOBAYASHI, Yoshihiro [ A class; 100 (B), 50 (C) ] ()— Molecular dynamics of nanocarbon heterostructure
MASAKI, Yusuke [ A class; 100 (B), 50 (C) ] ()— Non-axisymmetric vortices in topological nematic superﬂuids
MATSUMOTO, Ryosuke [ A class; 100 (B), 50 (C) ] ()— Pre-study for the dislocation-core structure analyses by DFT and atomistic calculations

432

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

NAKAZAWA, Kazuki [ A class; 100 (B), 50 (C) ] ()— Magnetization angle dependence of transport properties in ferromagnetic Weyl semimetal Co3 Sn2 S
NODA, Yusuke [ A class; 100 (B), 50 (C) ] ()— Microstructure analysis of polycrystalline silicon using ﬁrst-principles phase-ﬁeld method
OKITSU, Kouhei [ A class; 100 (B), 50 (C) ] ()— Calculation of X-ray diﬀfraction intensities from protein crystals based on the n-beam dynamical
diﬀraction therory
SATO, Taku [ A class; 100 (B), 50 (C) ] ()— Quantum pyrochlore magnet
TADA, Kohei [ A class; 100 (B), 50 (C) ] ()— Theoretical study for diradicals in solids and on surfaces
TAKAHASHI, Osamu [ A class; 100 (B), 50 (C) ] ()— Electronic structure of aqueous ionic liquids
TAKEMORI, Nayuta [ A class; 100 (B), 50 (C) ] ()— Band calculation of hypermaterials
TSUJI, Yuta [ A class; 100 (B), 50 (C) ] ()— Theoretical study of methane conversion catalysts by ﬁrst-principles calculations
UCHIDA, Kazuyuki [ A class; 100 (B), 50 (C) ] ()— First-principles Study on Superstructures of Si(111)-r7xr3-In Surface
UEHARA, Masatomo [ A class; 100 (B), 50 (C) ] ()— Throughput calculations of electron-lattice interactions
UEMURA, Naoki [ A class; 100 (B), 50 (C) ] ()— A benchmark test using OpenMX for alloy materials
YAMAMOTO, Go [ A class; 100 (B), 50 (C) ] ()— Machine learning-assisted high-throughput molecular dynamics simulation of high-mechanical performance CNT yarn structure
YAMAMOTO, Sayoko [ A class; 100 (B), 50 (C) ] ()— Polymer Design by Quantum Chemical Calculation
YANAGISHIMA, Taiki [ A class; 100 (B), 50 (C) ] ()— Origin and dynamics of devitriﬁcation in dense colloidal glasses
YUKAWA, Ryu [ A class; 100 (B), 50 (C) ] ()— Study of spin structure changes at Sb2 Te3 surfaces433

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 SCCMS Projects
FUJII, Mikiya [ 2000 (B), 200 (C) ] (368)— Data driven analysis for impurity eﬀects on photocatalysts
FUJITA, Takatoshi [ 3500 (B), 100 (C) ] (359)— Exciton Properties in Organic Optoelectronic Devices from Large-Scale Electronic Structure Calculations— Exciton Dynamics in Organic Optoelectronic Devices from Large-Scale Electronic Structure Calculations and Time-Resolved Spectroscopy
1. Ab Initio Study of Charge Separation Dynamics and PumpProbe Spectroscopy in the P3HT/PCBM
Blend
T. Fujita, T. Hoshi submitted
DOI:10.26434/chemrxiv-2023-773xs

FUKUSHIMA, Tetsuya [ 4000 (B), 400 (C) ] (364)— Development of fundamental simulation code for magnetic materials— Materials design of high performance magnetic materials
1. A ﬁrst-principles study on the electrical conductivity of Ag2 S1−x Sex (x = 0, 0.25, 0.5): Electronphonon coupling
H. N. Nam, K. Suzuki, A. Masago, T. Q. Nguyen, H. Shinya, T. Fukushima, and K. Sato Appl.
Phys. Lett. 120, 143903 (2022).
DOI:10.1063/5.0086703
2.

Direct and inverse magnetocaloric eﬀects in FeRh alloy: A theoretical study
H. B. Tran, T. Fukushima, H. Momida, K. Sato, and T. Oguchi, J. Alloys Compd. 926 166718(2022).
DOI:10.1016/j.jallcom.2022.166718

3.

Physics-informed machine learning combining experiment and simulation for the design of neodymiumiron-boron permanent magnets with reduced critical-elements content
A. Kovacs, J. Fischbacher, H. Oezelt, A. Kornell, Q. Ali, M. Gusenbauer, M. Yano, N Sakuma,
A. Kinoshita, T. Shoji, A. Kato, Y. Hong, S. Grenier, T. Devillers, N. Dempsey, T. Fukushima,
H. Akai, N. Kawashima, T. Miyake, and T. Schreﬂ, Front. Mater. 9, 1094055 (2023).
DOI:https://doi.org/10.3389/fmats.2022.1094055

4.

The role of electronphonon scattering on thermoelectric properties of intermetallic compounds
XSi (X = Co, Rh)
H. N. Nam, K. Suzuki, A. Masago, H. Shinya, T. Fukushima, K. Sato Jpn. J. Appl. Phys. 62,
020904 (2023).
DOI:10.35848/1347-4065/acb97a

GOHDA, Yoshihiro [ 2000 (B), 200 (C) ] (74)— Strain eﬀects at magnetic interfaces
1. Giant converse magnetoelectric eﬀect in a multiferroic heterostructure with polycrystalline Co 2 FeSi
S. Fujii, T. Usami, Y. Shiratsuchi, A.M. Kerrigan, A.M. Yatmeidhy, S. Yamada, T. Kanashima,
R. Nakatani, V.K. Lazarov, T. Oguchi, Y. Gohda, and K. Hamaya, NPG Asia Mater. 14, 43(2022).
DOI:10.1038/s41427-022-00389-1
2.

√√
Superconductivity in a two monolayer thick indium ﬁlm on Si(111) 3 × 3-B

434

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

T. Ogino, I. Seo, H. Tajiri, M. Nakatake, S. Takakura, Y. Sato, Y. Hasegawa, Y. Gohda, K.
Nakatsuji, and H. Hirayama, Phys. Rev. B 106, 045423 (2022).
DOI:10.1103/PhysRevB.106.045423
3.

Origin of anisotropic magnetoresistance tunable with electric ﬁeld in Co 2 FeSi/BaTiO3 multiferroic
inetrfaces
S. Tsuna, R. Costa-Amaral, and Y. Gohda, J. Appl. Phys. 132, 234101 (2022).
DOI:10.1063/5.0128149

4.

First-principles phonon calculations of neodymium-magnet compounds
S. Tsuna and Y. Gohda, J. Appl. Phys. 133, 115103 (2023).
DOI:10.1063/5.0142945

5.

Structures of Sm-Cu intermetallics with Fe as subphase candidates in SmFe 12 -based permanent
magnets studied by ﬁrst-principles thermodynamics
S. Nishino and Y. Gohda, Jpn. J. Appl. Phys. 62, 030902 (2023).
DOI:10.35848/1347-4065/acc0b8

IMADA, Masatoshi [ 10000 (B), 1000 (C) ] (23)— Analysis on Superconducting Mechanism of high-Tc Superconductors— Systematic Analyses on Multi―Layer Copper Oxide Superconductors
1. Unconventional exciton evolution from the pseudogap to superconducting phases in cuprates
A. Singh, H. Y. Huang, J. D. Xie, J. Okamoto, C. T. Chen, T. Watanabe, A. Fujimori, M. Imada,and D. J. Huang, Nat. Commun. 13, 7906 (2022).
DOI:10.1038/s41467-022-35210-82.

Ab initiolow-energy eﬀective Hamiltonians for the high-temperature superconducting cuprates
Bi2 Sr2 CuO6 , Bi2 Sr2 CaCu2 O8 , HgBa2 CuO4 , and CaCuO2
Jean-Baptiste Morée, M. Hirayama, M. T. Schmid, Y. Yamaji, and M. Imada, Phys. Rev. B
106, 235150 (2022).
DOI:10.1103/PhysRevB.106.235150

3.

Unconventional dual 1D-2D quantum spin liquid revealed by ab initio studies on organic solids
familyK. Ido, K. Yoshimi, T. Misawa, and M. Imada, npj Quantum Mater. 7, 48 (2022).
DOI:0.1038/s41535-022-00452-8

4.

Optimized implementation for calculation and fast-update of Pfaﬃans installed to the open-source
fermionic variational solver mVMC
R.-Q. G. Xu, T. Okubo, S. Todo, and M. Imada, Compt. Phys. Commun., 277, 108375 (2022).
DOI:10.1016/j.cpc.2022.108375

MATUBAYASI, Nobuyuki [ 2000 (B), 500 (C) ] (360)— Development of an eﬃcient method for calculating miscibility of long-chain polymer blends using
molecular dynamics simulations
MIYAKE, Takashi [ 1800 (B), 70 (C) ] (366)— Development of high-performance permanent magnets by large-scale simulation and data-driven approach
1. A First-principles study on the stability of (R,Zr)(Fe,Co,Ti)12 against 2-17 and unary phases(R=Y, Nd, Sm)
T. Fukazawa, Y. Harashima, H. Akai, and T. Miyake, Phys. Rev. Mater. 6, 054404 (2022).
DOI:10.1103/PhysRevMaterials.6.054404

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Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2.

Explainable active learning in investigating structure-stability of SmFe 12−α−β Xα Yβ structures X,
Y= {Mo, Zn, Co, Cu, Ti, Al, Ga}
D.-N. Nguyen, H. Kino, T. Miyake, and H.-C. Dam MRS Bulletin 48, 1 (2023).
DOI:10.1557/s43577-022-00372-9

3.

Pareto front analysis and multi-objective Bayesian optimization for (R,Z)(Fe,Co,Ti)12 (R=Y, Nd,
Sm; Z=Zr, Dy)
T. Fukazawa and T. Miyake, J. Phys. Soc. Jpn. 92, 014801 (2023).
DOI:10.7566/JPSJ.92.014801

4.

Evidence-based data mining method to reveal similarities between materials based on physicalmechanisms
M.-Q. Ha, D.-N. Nguyen, H. Kino, Y. Ando, T. Miyake, T. Denœux, V.-N. Huynh, and H.-C.
Dam J. Appl. Phys. 133, 053904 (2023).
DOI:10.1063/5.0134999

OSHIYAMA, Atsushi [ 10000 (B), 1000 (C) ] (48)
— Quantum-theory-based multiscale simulation for next-generation power devices
1. An atomistic insight into reactions and free-energy proﬁles of NH3 and Ga on GaN surfaces during
the epitaxial growth
M. Boero, K. M. Bui, K. Shiraishi, K. Ishisone, Y. Kangawa, and A. Oshiyama, Appl. Surf. Sci.
599, 153935 (2022).
2.

Microscopic identiﬁcation of stepped SiC (0001) and the reaction site of hydrogen-rich epitaxial
growthT. Kimura, K. Chokawa, K. Shiraishi, and A. Oshiyama, Phys. Rev. B 106, 035309 (2022).

3.

Chickens or Eggs in the Atomic World: Structures and Electronic Properties of Defects in Semiconductors
A. Oshiyama JPSJ News and Comments 19, 12 (2022).

4.

Atomistic insight into initial stage of graphene formation on SiC (0001) surfaces
M. Boero, F. Imoto and A. Oshiyama, Phys. Rev. Materials 6, 093403 (2022).

5.

Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of ﬂoating
gap states
F. Nanataki, K. Shiraishi, J.-I. Iwata, Y.-i. Matsushita, and A. Oshiyama, Phys. Rev. B 106,155201 (2022).

6.

Insight into the Step Flow Growth of Gallium Nitride based on Density Functional Theory
K. M. Bui, K. Shiraishi and A. Oshiyama, Appl. Surf. Sci. 613, 155840 (2023).

7.

Atomic and electronic structures of interfaces between amorphous (Al2 O3 )1−x (SiO2 )x and GaN
polar surfaces revealed by ﬁrst-principles simulated annealing techniqueK. Chokawa, K. Shiraishi and A. Oshiyama, J. Appl. Phys 133, 065301 (2023).

8.

Microscopic physical origin of charge traps in 3D NAND ﬂash memories
F. Nanataki, J.-i. Iwata, K. Chokawa, M. Araidai, A. Oshiyama and K. Shiraishi, Jpn. J. Appl.
Phys. 62, SC1038 (2023).

SHIBA, Hayato [ 4000 (B), 400 (C) ] (353)— Graph neural network accelerated MD sampling436

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo— Development of surrogate model for liquid molecular dynamics based on graph neural networks
1. BOTAN: BOnd TArgeting Network for prediction of slow glassy dynamics by machine learning
relative motion
H. Shiba, M. Hanai, T. Suzumura, and T. Shimokawabe J. Chem. Phys. 158, 084503 (2023).
DOI:10.1016/j.cpc.2017.04.006

SUGINO, Osamu [ 2000 (B), 200 (C) ] (362)— Fugaku Battery & Fuel-Cell (B-1: Electrode interface reaction in fuel cell)
1. Eﬀect of Nitrogen Doping and Oxygen Vacancy on the Oxygen Reduction Reaction on the Tetragonal Zirconia (101) Surface
S. Muhammady, J. Haruyama, S. Kasamatsu, and O. Sugino, J. Phys. Chem. C126, 15662(2022).
DOI:10.1021/acs.jpcc.2c04132

TATEYAMA, Yoshitaka [ 5000 (B), 500 (C) ] (370)— Computational and Data Materials Science Study for ET Revolution by Developing Next-Generation
Battery and Fuel Cell
1. Atomistic insight into the dopant impacts at the garnet Li7 La3 Zr2 O12 solid electrolyte grainboundaries
B. Gao, R. Jalem, and Y. Tateyama J. Mater. Chem. A, 10, 10083 (2022).
DOI:10.1039/d2ta00545j
2.

Favorable Role of the MetalSupport Perimeter Region in Electrochemical NH 3 Synthesis: A Density Functional Theory Study on Ru/BaCeO3
A. Ishikawa, F. Murase, Y. Tateyama, and J. Otomo ACS Omega 7, 26107 (2022).
DOI:10.1021/acsomega.2c01222

3.

Tuning the Electronic, Ion Transport, and Stability Properties of Li-rich Manganese-based Oxide
Materials with Oxide Perovskite Coatings: A First-Principles Computational Study
Z. Zhou, D. Chu, B. Gao, T. Momma, Y. Tateyama, and C. Cazorla ACS Appl. Mater. Interfaces
14, 37009 (2022).
DOI:10.1021/acsami.2c07560

4.

High-Throughput Data-Driven Prediction of Stable High-Performance Na-Ion Sulﬁde Solid Electrolytes
S.-H. Jang, Y. Tateyama, and R. Jalem Adv. Funct. Mater. 32, 2206036 (2022).
DOI:10.1002/adfm.202206036

5.

Evaluation of battery positive-electrode performance with simultaneous ab-initio calculations ofboth electronic and ionic conductivities
H. D. Luong, C. Xu, R. Jalem, and Y. Tateyama J. Power Sources 569, 232969 (2023).
DOI:10.1016/j.jpowsour.2023.232969

6.

Nonequilibrium molecular dynamics for accelerated computation of ionion correlated conductivity
beyond NernstEinstein limitation
R. Sasaki, B. Gao, T. Hitosugi, and Y. Tateyama npj Comput. Mater. 9, 48 (2023).
DOI:10.1038/s41524-023-00996-8

TEN-NO, Seiichiro L. [ 2000 (B), 200 (C) ] (371)— Theoretical study of hydrogen-evolution semiconductor photocatalysts using ﬁrst-principles calculations
1. Characterization of Planar Defect in Layered Perovskite Photocatalyst Y 2 Ti2 O5 S2 by Electron

437

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Microscopy and First-Principles Calculations
M. Nakabayashi, K. Nishiguchi, X. Liang, T. Hisatomi, T. Takata, T. Tsuchimochi, N. Shibata,K. Domen, and S. L. Ten-no, J. Phys. Chem. C (in press).
DOI:10.1021/acs.jpcc.3c00820

YOSHIMI, Kazuyoshi [ 4000 (B), 400 (C) ] (355, 357)
— A systematic ab initio study of quasi-one-dimensional molecular conductors TM salts— Development of an eﬀective model estimation tool by Bayesian optimization
1. Comprehensive ab initio investigation of the phase diagram of quasi-one-dimensional molecularsolidsKazuyoshi Yoshimi, Takahiro Misawa, Takao Tsumuraya, and Hitoshi Seo, arXiv:2210.13726.
Data Repository
Ab initio Hamiltonians for molecular solids TMTTF and TMTSF salts
https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/tm-salts

438

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Doctor Theses
1.

CHO, Sanghun
Theory of resonance-enhanced tunneling currents at semicondutor pn junctions
Chiba University, 2023-03

2.

HANA, Pratiwi KadarismanFirst-principles study of diamond surfaces
Kanazawa University, 2023-03

3.

HIDAKA, Yuichiro
Density Matrix Renormalization Group studies of quantum antiferromagnets on an anisotropic
triangular strip
The University of Tokyo, 2023-03

4.

INUI, Koji
Computational approaches in condensed matter physics using machine learning and automatic
diﬀerentiation
The University of Tokyo, 2022-09

5.

KOSHIRO, HidehikoTheoretical investigation of a frustrated spin ladder realizing multiple magnetization plateaus
The University of Tokyo, 2023-03

6.

MA, Zihan
Decoding fast proton intercalation mechanism for electrochemical energy storage devices
The University of Tokyo, 2022-09

7.

NARUTA, Hiroki
Constructing a high-pressure cell to go beyond 10 GPa using a multianvil press under high temperatures for in situ synchrotron x-ray measurements
Ehime University, 2023-03

8.

OGINO, Takuhiro
Phase diagrams and phase transitions of spin-1/2 XXZ ladder systems
The University of Tokyo, 2023-03

9.

OHNO, Masahiro
Exploration of organic thermoelectric materials via electronic structure calculations
The University of Tokyo, 2023-03

10. PHAM, Thanh Ngoc
First-principles investigations of NO chemistry on Cu surfaces and sintering-resistant properties
of Sr3 Ti2 O7 -supported Pd: towards the development of novel NOx puriﬁcation catalysts
Osaka University, 2022-09
11. TSUCHIMOTO, Akihisa
Mechanisms behind high-capacity generation in cathode materials for rechargeable batteries basedon earth-abundant elements
The University of Tokyo, 2023-03
12. WICAKSONO, Yusuf
Theoretical Study of Gap Opening/Closing Control of Dirac Cone Using Spin-dependent Potentials in Graphene-based Magnetic Junctions

439

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Osaka University, 2022-06
13. YAMANE, Ichiro
Synthesis and Function Exploration of New Composite Materials from Designable Precursors
Containing Carbon Using Ultrahigh Pressure
Hokkaido University, 2023-03
14. YANG, Xiaoran
Experimental and Simulation Studies on Crystal Growth and Crystallinity Evaluation of Organic
Materials and Polymers
Hokkaido University, 2023-03
15. YOSHII, Kiwamu
Studies on rheology of cohesive granular materials
Osaka University, 2023-03

440

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

2 Master Theses
1.

AKAMATSU, Katsuya
A Numerical Study on the Faithfulness of Real-Space Renormalization Group Maps
The University of Tokyo, 2022-9

2.

AOYAMA, Rina
Rational design of neutralizing antibodies against SARS-CoV-2 variants
The University of Tokyo, 2023-03

3.

ENOMOTO, Satoru
Evaluation of Thermodynamic Phase Stability of Sm-Fe-Cu Ternary Alloys by Cluster Expansion
Tokyo Institute of Technology, 2023-03

4.

FENG, Peijie
Eﬀect of Metal Nitride Formation on Ammonia Surface Reaction
The University of Tokyo, 2023-03

5.

FURUTA, Tatsuhiro
Hidden Markov simulation for time series data: Application to blinking phenomenon of quantum
dot
Kyushu Institute of Technology, 2021-03

6.

HASE, Tsubas
O vacancy induced local structural distortion and suppression of superconductivity in Sr 2 IrO4
Osaka University, 2023-03

7.

HAYAMA, Masaki
Friction Simulation of Semicrystalline Polymers by a Coarse-Grained Molecular Dynamics Method
University of Hyogo, 2023-03

8.

HENDRAWAN, JuhriFirst-Principles Study of Monolayer PbS on The Noble Metal Surfaces
Kanazawa University, 2023-03

9.

HIRAHARA, Yuushi
Correlation between band structure and molecular arrangement in organic molecular crystals
investigated by Van Der Waals Density Functional Theory and Wannier function
University of the Ryukyus, 2023-03

10. HIRAYAMA, Rumiko
Study of CO2 photoreduction process on nickel metal nanoparticle-supported ZrO2 catalyst surface
Chiba University, 2023-03
11. HOMMA, Kenji
Tensor Ring Decomposition Using Entanglement Branching Operator
The University of Tokyo, 2022-9
12. HORIE, Ryota
Estimation of the ground state energy of the triangular-lattice Heisenberg antiferromagnet byusing the spinon representation
Tokyo University of Science, 2023-03

441

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

13. ITO, Sho
Bayesian optimization of ﬂow synthesis processes in radical polymerization reactions
Nara Institute of Science and Technology, 2023-03
14. ITOMITSU, Yohei
Ab initio calculations for structural stability of transition-metal oxide superlattice
Kyushu Institute of Technology, 2022-03
15. IWAMURA, Kazuya
First-principles study of atomic and molecular adsorption on the Ag-In-Yb quasicrystal surface
Kagoshima University, 2023-03
16. JOO, Hankyul
Study of Electron Correlation Eﬀects on π-Electron-Proton Correlated Charge Ordering Transition in Cat-TTF-based Molecular Conductors
The University of Tokyo, 2023-03
17. KAMURA, Yugo
Numerical study on the control of gas-liquid interface geometry and pressure response
Ibaraki University, 2023-03
18. KITAHARA, Shinpei
Application of Machine Learning for Fast Evaluation of Chemisorption Energy Surface from theFirst Principles
Kagoshima University, 2023-03
19. MAKI, Yoshikazu
First-principles study on ferroelectricity of HfO2
Chiba University, 2023-03
20. MATSUBARA, Dai
Mesoscopic pattern formation of weakly-charged polyelectrolyte in binary solvent mixtures
Kyoto University, 2023-03
21. MISUMI, Shoji
Machine learning-assisted evaluation of phase transition temperature in antiferromagnetic quantum spin model with long-range interaction
University of Hyogo, 2022-03
22. MIZUHAR, Aoi
Study on initial interface formation in metal heteroepitaxial growth
Osaka City University, 2023-03
23. MURASE, Nobuaki
Microscopic origin of anomalous phase transition in self-propelled hard disk systems
Nagoya Institute of Technology, 2023-03
24. NIIMI, Kazuki
Eﬀect of metal substrates on the catalytic properties of light-element-doped graphene-supported
Pt single atoms
Hokkaido University, 2023-03
25. OGA, Satoshi
Sine-square deformation of Heisenberg model on polyhedra
The University of Tokyo, 2023-03

442

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

26. OHUCHI, Ryoga
First-Principles Theory of Photo-Excited Carriers Utilizing Maximally Localized Wannier Functions on GaAs Surface
Osaka University, 2023-03
27. OOISHI, Yasuhiro
Theoretical Study of Mechanical Characteristics of Linker Molecules Adsorbed on Graphene
Osaka University, 2023-03
28. OSHIMA, Hisanori
Measurement-induced criticality in a random quantum circuit with U (1) symmetry
The University of Tokyo, 2023-03
29. OTAKE, Yutaro
Inside deep neural network: insight from statistical physics
The University of Tokyo, 2023-03
30. SATO, Takumi
Crystal structure prediction for oxide lithium-ion conductors using ﬁrst-principles calculations
Nagaoka University of Technology, 2023-03
31. SEKINE, Hirotaka
Structure prediction of SrO on MgO substrate by ﬁrst-principles calculations
Nagaoka University of Technology, 2023-03
32. SHIBATA, Ukyo
First-principles study of β Ti-Al
Tokyo Institute of Technology, 2023-03
33. SHIMAMURA, Hirotaro
Rational design of a small protein targeting the immune checkpoint receptor PD-1
The University of Tokyo, 2023-03
34. SHINOHARA, Haru
Molecular dynamics simulation of polyrotaxane and slide-ring networks
The University of Tokyo, 2023-03
35. SOUNO, Kazuyoshi
Simple and eﬃcient method for local structure analysis in poly-disperse hard disk systems
Nagoya Institute of Technology, 2023-03
36. SUDO, Kosuke
First-Principles Studies on Atomic Structures of Oxidized Cu(111)Surfaces
Kagoshima University, 2023-03
37. SUZUKI, Haruto
Electrical Conduction Phenomena in Impurity-Doped Insulating Materials
The University of Tokyo, 2023-03
38. SUZUKI, Ken
Electronic structures and modulation spectroscopic properties of LiNbO2 thin ﬁlms
University of Fukui, 2023-03
39. TADOKORO, Arito

443

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Eﬀect of Inter-site Coulomb Interactions on Superconducting Gap Functions of BiS 2 -Based Layered Superconductors
Tokyo Metropolitan University, 2023-03
40. TAKEDA, Masashi
A series expansion study for magnon spectrum in Cs2Cu3SnF12 -estimations of exchange andDzyaloshinskii-Moriya interactionsTokyo University of Science, 2023-03
41. TAKEDA, Tomoya
Surface structure analysis of layered materials with Van der Waals bonds by total-reﬂection highenergy positron diﬀraction
Waseda University, 2023-03
42. TERANISHI, Mizuki
Theoretical design of a novel protein for suppression of allergic diseases induced by interleukin-33
The University of Tokyo, 2023-03
43. TERASHITA, Kodai
First-principles calculation for hydrogen diﬀusion and solubility in amorphous α-Al2O3
Hokkaido University, 2023-03
44. TEWENG, Yedija Yusua Sibuea
First-principles study of the perovskite-phase CsPbI3
Kanazawa University, 2023-03
45. TOMINAGA, TakahiroFirst-principles study of the magneto-thermoelectric eﬀect in Fe-Si alloys
Kanazawa University, 2023-03
46. TOMITA, Ami
Formation and electronic structures of nanodots in perovskite semiconductors; ﬁrst-principles
study
Chiba University, 2023-03
47. TSUNA, Shunsuke
First-principles phonon calculations of Nd-magnet compounds
Tokyo Institute of Technology, 2023-03
48. TSUNASHIMA, Mizuki
Study on Li ion diﬀusion in lithium lanthanum niobate based on ﬁrst-principles calculations
Tokyo University of Science, 2023-03
49. UEDA, Ryo
Machine Learning Molecular Dynamics Simulation of CO-driven Formation of Restructuring of
Stepped Cu Surfaces
Osaka University, 2023-03
50. URATA, Sora
Reduction of thermal conductivity at crystalline Si/amorphous SiO2 interfaces and its understanding via phonon transmission analysis
Osaka University, 2023-03
51. UZA, Ryo
Determination of charge injection levels in organic semiconductor ﬁlms by Van Der Waals Density444

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Functional Theory and GW approximation
Graduate School of Engineering and Science, University of the Ryukyus, 2023-03
52. YAMAGUCHI, Takuma
Electronic structures and vibrational properties of YO monoxide thin ﬁlms
University of Fukui, 2023-03
53. ZHAO, Difei
First-principles study on the magnetic contribution to thermodynamics functions of Fe
Tokyo Institute of Technology, 2022-09
54. ZHAO, Wenxuan
Computational study for improving electrochemical stability of aqueous electrolytes
The University of Tokyo, 2023-03
55. ZHAO, Xun
Improved path-integral worm Monte Carlo method and its application to interacting bosons
The University of Tokyo, 2022-09445