34th IUPAP Conference on Computational Physics（CCP2023）
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Session Details

PosterPoster

Poster 1

Sat. Aug 5, 2023 4:10 PM - 6:10 PM JST
Sat. Aug 5, 2023 7:10 AM - 9:10 AM UTC
Reception Hall 3F

[PS1-03]Tailored vibrational structure theory for spectroscopic signatures

*Janine Hellmers1, Pascal Czember1, Carolin König1 (1. Institute of Physical Chemistry and Electrochemistry, Leibniz University Hanover (Germany))

[PS1-04]Learning QM/MM Potential by Equivariant Multiscale Model

*YaoKun Lei1,2, Yagi Kiyoshi1,2, Yuji Sugita1,2 (1. Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research (Japan), 2. Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research (Japan))

[PS1-05]Crystal Structure Prediction of Multi-Phase Materials by Data Assimilation

*Yuuki Kubo1, Ryuhei Sato2, Takahiro Ishikawa1, Shinji Tsuneyuki1 (1. Department of Physics, The University of Tokyo (Japan), 2. Advanced Institute for Materials Research, Tohoku University (Japan))

[PS1-08]Molecular Dynamics Simulation of Dislocations in Silicon Carbide (SiC) Crystal by Newly Developed Machine-Learning Potential

*Ken-ichi Saitoh1, Kenji Nishimura2, Junya Moriguchi3, Kazuhiro Tada3 (1. Department of Mechanical Engineering, Kansai University (Japan), 2. National Institute of Advanced Industrial Science and Technology(AIST) (Japan), 3. Graduate School of Science and Engineering, Kansai University (Japan))

[PS1-10]Complexity Reduction in Density Functional Theory: Locality in Space and Energy

*William Dawson1, Luigi Genovese2, Takahito Nakajima1 (1. RIKEN R-CCS (Japan), 2. University of Grenoble Alpes (France))

[PS1-13]Accelerating 3D-RISM calculation on multi-GPU using MPI and CUDA

*Yutaka Maruyama1,2 (1. The Institute of Statistical Mathematics (Japan), 2. Meiji University (Japan))

[PS1-15]Self-learning Hybrid Monte Carlo method: A first-principles approach

*Yuki Nagai1, Masahiko Okumura1, Keita Kobayashi1, Motoyuki Shiga1 (1. Japan Atomic Energy Agency (Japan))

[PS1-16]Numerical Scheme for Boltzmann Transport Equations
—Thermal Control with Nano-structured Materials—

*Moeka Sato1, Yoshiya Takahara1, Mitsuhiro Matsumoto1, Misaki Hanaoka2, Manabu Iwakawa2 (1. Kyoto University (Japan), 2. Mitsubishi Electric Corporation (Japan))

[PS1-17]Computational investigations of electronic and thermal properties of phase change materials: Cr2Ge2Te6 and Ge2Sb2Te5

*Shinwon Son1, Suklyun Hong1, Junghwan Kim1, Chang-Gyu Choi1, Hyeong-Kyu Choi1 (1. Sejong University (Korea))

[PS1-19]Structural Analysis of the Oxidized and Reduced Plant-Type Ferredoxin Using Long-Time Molecular Dynamics Simulations

*Tomoki Nakayoshi1, Yusuke Ohnishi2, Hideaki Tanaka2, Genji Kurisu2, Yu Takano1 (1. Hiroshima City University (Japan), 2. Institute for Protein Research, Osaka University (Japan))

[PS1-20]Multi-GPU GEMM for 1D time-dependent Schrödinger equation

*Yea Rem Choi1, Vladimir Stegailov1 (1. HSE University (Russia))

[PS1-21]Molecular Dynamics of Open Systems

*Julian Friedrich Hille1, Nelly Coulonges1, Rupert Klein1, Luigi Delle Site1 (1. Department of Mathematics and Computer Science, Freie Universität Berlin (Germany))

[PS1-22]Combining Density Functional Tight Binding (DFTB) with Empiric Potentials for Large-Scale Semiempirical Materials Modeling

*Sergei Manzhos1, Gekko Budiutama1, Ruicheng Li1, Manabu Ihara1 (1. Tokyo Institute of Technology (Japan))

[PS1-23]Parallelization in the code of quasi-particle self-consistent GW and electronic structure in the magnetic shape memory alloy Ni2MnGa

*Tatsuki Oda1, Masao Obata1, Ko Hyodo1, Jakub Luštinec1,2, Ladislav Kalvoda2, Takao Kotani3 (1. Kanazawa University (Japan), 2. Czech Technical University in Prague (Czech Republic), 3. Tottori University (Japan))

[PS1-24]The first-principles study of THz dielectric properties with a machine learning model for dipole moment

*Tomohito Amano1, Tamio Yamazaki2, Shinji Tsuneyuki1 (1. Department of Physics, The Univ. of Tokyo (Japan), 2. JSR-UTokyo Collaboration Hub, CURIE, JSR Corp. (Japan))

[PS1-25]Machine Learning Molecular Dynamics Simulation of CO-driven Formation of Cu Clusters on Cu(111) Surface

*Harry Handoko Halim1, Ryo Ueda1, Yoshitada Morikawa1 (1. Department of Precision Engineering, Graduate School of Engineering, Osaka University (Japan))

[PS1-26]Bayesian inference of general quantum error models based on syndrome measurement in surface code

*Takumi Kobori1, Synge Todo1,2,3 (1. Department of Physics, The University of Tokyo (Japan), 2. Institute for Physics of Intelligence, The University of Tokyo (Japan), 3. Institute for Solid State Physics, The University of Tokyo (Japan))

[PS1-27]Accuracy Verification of Magnetic Phase Estimation Method in Two-Dimensional Ising Model Using Autoencoder

Kouhei Shiozaki2, *Kazuyoshi Yoshimi1, Hiroyuki Mori2, Emiko Arahata2 (1. Institute for Solid State Physics, University of Tokyo (Japan), 2. Department of Physics, Tokyo Metropolitan University (Japan))

[PS1-28]Simultaneous Estimation and Control Framework for Neuronal Dynamics Based on Statistical Machine Learning Approach

*Taketo Omi1, Toshiaki Omori1 (1. Kobe University (Japan))

[PS1-29]Development of the hybrid QM/MM method in GENESIS and applications to enzyme reactions

*Kiyoshi Yagi1, Yuji Sugita1,2,3 (1. Theoretical Molecular Science Laboratory, RIKEN CPR (Japan), 2. Computational Biophysics Research Team, RIKEN R-CCS (Japan), 3. Laboratory for Biomolecular Function Simulation, RIKEN BDR (Japan))

[PS1-30]Demonstrating Quantum Phase Estimation with Error Detection Code

*Kentaro Yamamoto1, Samuel Duffield2, Yuta Kikuchi1,3, David Muñoz Ramo2 (1. Quantinuum K.K. (Japan), 2. Quantinuum (UK), 3. RIKEN (Japan))

[PS1-31]Recent Extensions of the ZKCM Library for Parallel and Accurate MPS Simulation of Quantum Circuits

*Akira SaiToh1 (1. Sojo University (Japan))

[PS1-32]Enhancing the predictive power of static structure in glassy systemsby machine learning relative motion

*Hayato Shiba1, Masatoshi Hanai2, Toyotaro Suzumura3,2, Takashi Shimokawabe2 (1. Graduate School of Information Science, University of Hyogo (Japan), 2. Information Technology Center, University of Tokyo (Japan), 3. Graduate School of Information Science and Technology, University of Tokyo (Japan))

[PS1-34]Extracting Spatiotemporal Dynamics of Neural Systems by Computational and Data-driven Approaches

*Hirozo Nakano1, Amitava Majumdar2, Toshiaki Omori1 (1. Kobe University (Japan), 2. University of California San Diego (United States of America))

[PS1-36]Self-supervised learning method for molecular dynamics simulation using graph neural network to obtain molecular geometry features

*Satoki Ishiai1, Katsuhiro Endo1,2, Kenji Yasuoka1 (1. Keio University (Japan), 2. National Institute of Advanced Industrial Science and Technology (AIST) (Japan))

[PS1-37]Accelerated First-principles Calculations Workflow via Machine LearningThis poster has been moved to the online (PS1-O-).

*Wonseok Ryu1, Hong Suklyun1 (1. Sejong University (Korea))

[PS1-38]Structural changes in LiCoO2 electrode:A combined approach with cluster expansion and Bayesian optimization

*Fumiaki Kuroda1, Satoshi Hagiwara1, Minoru Otani1 (1. Center for Computational Sciences, University of Tsukuba (Japan))

[PS1-39]Accelerating ground state calculation using probabilistic imaginary-time evolution and quantum amplitude amplification

*Hirofumi Nishi1,2, Taichi Kosugi1,2, Yusuke Nishiya1,2, Yu-ichiro Matsushita1,2,3 (1. Tokyo Institute of Technology (Japan), 2. Quemix Inc. (Japan), 3. National Institutes for Quantum Science and Technology (Japan))

[PS1-40]The effect of diamond-type shaped multi-qubit decomposition for one-dimensional quantum state dynamics

*Shohei Miyakoshi1,2, Takanori Sugimoto1,2,3, Tomonori Shirakawa2,4, Seiji Yunoki2,4, Hiroshi Ueda1,2 (1. Osaka Univ. (Japan), 2. RIKEN R-CCS (Japan), 3. ASRC JAEA (Japan), 4. RIKEN RQC (Japan))

[PS1-41]Data Assimilation for Convection with Crystallization

*Yasushi Takeuchi1 (1. AIxtal Corporation (Japan))

[PS1-44]Godunov DISPH: Density-Independent Smoothed Particle Hydrodynamics with Riemann Solver

*Takuhiro Yuasa1, Masao Mori1,2 (1. Graduate School of Pure and Applied Sciences, University of Tsukuba (Japan), 2. Center for Computational Sciences, University of Tsukuba, Japan (Japan))

[PS1-45]Magnetic energy dissipation by interaction with intermittent jets and winds

*Yo Kusafuka1, Katsuaki Asano1, Takumi Ohmura1, Tomohisa Kawashima1 (1. ICRR, the University of Tokyo (Japan))

[PS1-46]Study of bifurcation in the collision-induced galaxy formation via dark matter subhalo collisions

*Koki Otaki1, Masao Mori1 (1. University of Tsukuba (Japan))

[PS1-47]N-body simulation of planetary formation through pebble accretion in a radially structured protoplanetary disk

*Tenri Jinno1, Takayuki Saitoh1, Junichiro Makino1, Yota Ishigaki2 (1. Kobe Univ. (Japan), 2. NAOJ (Japan))

[PS1-48]Formation of the metal gradients in the Andromeda Giant Stream

*Misa Yamaguchi1, Ayami Hotta1, Koki Otaki1, Masao Mori2 (1. Graduate School of Pure and Applied Sciences, University of Tsukuba (Japan), 2. Center for Computational Sciences, University of Tsukuba (Japan))

[PS1-49]Optimizing the Gravitational Tree Algorithm for Many Core Environments

*Tomoyuki Tokuue1, Tomoaki Ishiyama1 (1. Chiba University (Japan))

[PS1-50]Hierarchical three-body treatment in N-body simulations for star clusters

*Ryutaro Iwakura1, Takayuki Saitoh1, Junichiro Makino1 (1. Kobe University (Japan))

[PS1-51]Effects of Ionization Structure on Cluster Evolution Considering Density Inhomogeneity

*Yunyu Wang1, Takayuki Saitoh1, Junichiro Makino1, Michiko Fujii2, Yutaka Hirai3,4 (1. Kobe Univ. (Japan), 2. Tokyo Univ. (Japan), 3. Notre Dame Univ. (United States of America), 4. Tohoku Univ. (Japan))

[PS1-52]Importance of magnetic spiral arms in black hole accretion disk

*Mami Machida1, Tomohisa Kawashima2, Yuki Kudoh3, Yosuke Matsumoto4, Ryoji Matsumoto4 (1. Division of Science, NAOJ (Japan), 2. Tokyo Univ. (Japan), 3. Tohoku Univ. (Japan), 4. Chiba Univ. (Japan))

[PS1-53]Dynamical evolution of subhalos orbiting around a Milky Way like galaxy

*Tsukasa Koga1 (1. Chiba University (Japan))

[PS1-54]Radial dose simulations in the irradiation of cluster ions

*Kengo Moribayashi1 (1. National Institutes for Quantum Science and Technology (QST) (Japan))

[PS1-55]Molecular Dynamics Study on the Thermal Conductivity of Water in Carbon Nanotube

*Shun Imamura1, Yusei Kobayashi1, Eiji Yamamoto1 (1. Keio Univ. (Japan))

[PS1-56]Computational Analysis of Crystalline Defects in Magnesium Single- and Poly-crystals during Wiredrawing

*Shin'ichiro Mibu1, Ken-ichi Saitoh2, Masanori Takuma2, Yoshimasa Takahashi2, Tomohiro Sato2 (1. Kansai University Graduate School (Japan), 2. Kansai University (Japan))

[PS1-57]All-Atom Molecular Dynamics Study on Deformation and Fracture of Cellulose Microfibrils: Effect of Water Environment and Fibril Size

*Shin Miyake1, Ken-ichi Saitoh1, Tomohiro Sato1, Masanori Takuma1, Yoshimasa Takahashi1 (1. Kansai University (Japan))

[PS1-58]Conformational changes mechanism driving the rotation of F1-ATPase

*Masahiro Motohashi1, Mao Oide2, Chigusa Kobayashi3, Jaewoon Jung2,3, Eiro Muneyuki1, Yuji Sugita2,3,4 (1. Chuo Univ. (Japan), 2. RIKEN CPR (Japan), 3. RIKEN R-CCS (Japan), 4. RIKEN BDR (Japan))

[PS1-60]First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation: NaxMnPO4 Arrangement

*Ratshilumela Steve Dima1,3, David Tshwane1,2, Prettier Maleka1, Eric Maluta2,3, Regina Maphanga1,2 (1. CSIR (South Africa), 2. National Institute of Theoretical Physics (South Africa), 3. University of Venda (South Africa))

[PS1-61]Discrete truncated Wigner approximation for the dynamics of driven-dissipative Bose-Hubbard systems

*Kazuma Nagao1,4, Ippei Danshita2, Seiji Yunoki1,4,3,5 (1. RIKEN, R-CCS (Japan), 2. Kindai Univ. (Japan), 3. RIKEN, CEMS (Japan), 4. RIKEN, RQC (Japan), 5. RIKEN, CPR (Japan))

[PS1-62]Analysis of lithium-ion diffusion for all-solid-state battery using unsupervised machine learning of molecular dynamics simulation

*Ikki Yasuda1, Ryo Kawada1, Hisatsugu Yamasaki2, Kenji Yasuoka1 (1. Keio University (Japan), 2. Toyota Motor Corporation (Japan))

[PS1-63]First-principles study on electron-transport properties of NO-adsorbed 2-dimensional XC3

*Yoshiyuki Egami1, Kota Iwaki2, Haruya Kikyo2 (1. Faculty of Engineering, Hokkaido University (Japan), 2. Graduate School of Engineering, Hokkaido University (Japan))

[PS1-64]Analysis of sodium ion and water interactions caused by isomers and mutants in Channelrhodopsin-2

*Kenta Shobu1, Yoshinori Hirano1, Kenji Yasuoka1 (1. Keio Univ. (Japan))

[PS1-66]Development of conservative scheme for Vlasov–Darwin system based on Lorenz gauge

*Takashi Shiroto1 (1. National Institutes for Quantum Science and Technology (Japan))

[PS1-67]Numerical studies of charged particle dynamics by N-body gravitational algorithm

*Yasutaro Nishimura1 (1. National Cheng Kung University (Taiwan))

[PS1-68]OxEAN: A multi-platform plasma thermochemistry library

*Maxime Dahmani1, Samuel D. Brody1, Justin Clarke1, Luca di Mare1 (1. University of Oxford (UK))

[PS1-70]Linear Theory of Viscos-Resistive Tearing Instability with open boundary conditions

*Tohru Shimizu1 (1. RCSCE, Ehime University, Japan (Japan))

[PS1-71]Implementation of Field-Aligned Coordinates for Global Gyrokinetic Simulations in Realistic Tokamak Equilibria

*Shuhei Okuda1, Kenji Imadera1, Haruki Seto2, Akihiro Ishizawa1 (1. Kyoto university (Japan), 2. National Institutes for Quantum Science and Technology (Japan))

[PS1-72]Integro-Differential Approach of Kinetic Full-Wave Analysis in Inhomogeneous Plasmas

*Atsushi Fukuyama1 (1. Kyoto University (Japan))

[PS1-73]Soliton solution to the Schamel-Korteweg-de Vries equation with the shooting-projection method

*Chainarong Taepanich1, Sarun Phibanchon2, Nupan Kheaomaingam1 (1. Physics Department, Faculty of Science, Buraha University (Thailand), 2. Faculty of Education, Burapha University (Thailand))

[PS1-74]Electrostatic field calculation in the edge region of helical confinement devices based on the gyrokinetic model

*Toseo Moritaka1, Robert Hager2, Seung-Hoe Ku2, C-S Chang2, Suguru Masuzaki1 (1. National Institute for Fusion Science (Japan), 2. Princeton Plasma Physics Laboratory (United States of America))

[PS1-75]Collision between unstable solitons to the quadratic nonlinear Schr\"odinger equation

*Sarun Phibanchon1 (1. Faculty of Education, Burapha University (Thailand))

[PS1-76]Hybridized PIC-Vlasov Simulation for Collisionless Plasma

*Takashi Minoshima1, Yosuke Matsumoto2 (1. Japan Agency for Marine-Earth Science and Technology (Japan), 2. Chiba University (Japan))

[PS1-78]Phase Diagram and Crossover Phases of Topologically Ordered Graphene Zigzag Nanoribbons

*Hoang Anh Le1, In Hwan Lee1, Young Heon Kim1, Sung Ryul Eric Yang1 (1. Korea Univ. (Korea))

[PS1-80]First-principles study of a new superconductor LaCoSi with the same structure as 111 family of iron-based superconductors

*Hiroyuki Kawai1, Kazuhiro Sano2, Yoshiaki Ono1 (1. Niigata Univ. (Japan), 2. Mie Univ. (Japan))

[PS1-81]First Principles Study of Structural and Thermodynamic Properties of the Ternary CsAlS2 and NaAlS2 Compounds

*David Tshwane1, Steve Dima1, Prettier Maleka1, Eric Maluta2, Mysore Santoch3, Regina Maphanga1 (1. Council for Scientific and Industrial Research (South Africa), 2. University of Venda (South Africa), 3. Council for Scientific and Industrial Research (India))

[PS1-82]First-principles study of superconducting 2M and 3R-WS2 under pressure

*YU WANG1, Takuya Sekikawa2, Kazuhiro Sano3, Yoshiaki Ōno4 (1. Niigata Univ (Japan), 2. Niigata Univ (Japan), 3. Mie University (Japan), 4. Niigata Univ (Japan))

[PS1-83]H-wave: a quantum lattice model solver for high-throughput computations in materials science

Akito Kobayashi1, *Tatsumi Aoyama2, Yuichi Motoyama2, Kota Ido2, Takeo Kato2, Taiki Kawamura1, Takahiro Misawa2, Kazuyoshi Yoshimi2 (1. Department of Physics, Nagoya University (Japan), 2. Institute for Solid State Physics, University of Tokyo (Japan))

[PS1-84]An Intimate Numerical Investigation for Optical Conductivity of the High-Tc Superconductors Based on the U(1) and SU(2) Slave-Boson Representations

*Sul-Ah Ahn1, Hyeyoung Cho1, Sung-Ho S. Salk2 (1. Korea Institute of Science and Technology Information (Korea), 2. Pohang University of Science and Technology (Korea))

[PS1-87]Kekule valence bond order in the Hubbard model on the honeycomb

*Yuichi Otsuka1,2, Seiji Yunoki1,2,3,4 (1. RIKEN Center for Computational Science (Japan), 2. RIKEN Center for Quantum Computing (Japan), 3. RIKEN (Japan), 4. RIKEN Center for Emergent Matter Science (Japan))

[PS1-93]Magnetization plateaus in a spin-1/2 distorted kagome Heisenberg model

*Kazu Bodaiji1, Katsuhiro Morita1, Yoshiyuki Fukumoto1 (1. Tokyo University of Science, Faculty of Science and Technology, Department of Physics and Astronomy (Japan))

[PS1-94]First-principles TDDFT software SALMON and its applications: Numerical experiments for high-order harmonic generation in solids

*Shunsuke Yamada1, Kazuhiro Yabana2, Tomohito Otobe1 (1. Kansai Photon Science Institute, National Institutes for Quantum Science and Technology (Japan), 2. Center for Computational Science, University of Tsukuba (Japan))

[PS1-95]Molecular dynamics study of uniaxial tensile and compressive
behavior of crystalline and amorphous tobermorite

*Ikumi Kanemasu1, Satoshi Ohmura1 (1. Hiroshima Inst. of Tech. (Japan))

[PS1-96]Wavepacket Approach for Spin Transport in Zigzag Spin Chain

*Hiroaki Onishi1 (1. Advanced Science Research Center, Japan Atomic Energy Agency (Japan))

[PS1-97]Cage occupancy analysis in sII clathrate hydrates
from isothermal-isobaric Gibbs ensemble Monte Carlo simulations

*Hirotaka Kishimoto1, Paul E. Brumby1, Kenji Yasuoka1 (1. Keio university (Japan))

[PS1-98]Numerical Study on a Pattern Formation in Nematic Liquid Crystals

*Yuji Sasaki1, Ryota Mikami1, Hiroshi Orihara1 (1. Hokkaido University (Japan))
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