List of Research Output | FY 2022

Papers, peer-reviewed conference proceedings etc.

【Computer Science Research and Development Office】

＜Research papers＞

Maeyama Shinya, Watanabe Tomohiko, Nakata Motoki, Nunami Masanori, Asahi Yuichi, Ishizawa Akihiro,

"Multi-scale turbulence simulation suggesting improvement of electron heated plasma confinement",

Nature Communications (Internet), Vol.13, No.1, pp.3166_1-3166_8 (2022).

Asahi Yuichi, Onodera Naoyuki, Hasegawa Yuta, Shimokawabe Takashi, Shiba Hayato, Idomura Yasuhiro,

"CityTransformer; A Transformer-based model for contaminant dispersion prediction in a realistic urban area",

Boundary-Layer Meteorology, pp.34 (2023).

Kawamura Takuma, Sakamoto Naohisa, Osaki Tsukasa,

"VR extension of client server type particle-based volume visualization application",

Journal of Advanced Simulation in Science and Engineering (Internet), Vol.10, No.1, pp.31-39 (2023).

＜Peer-reviewed conference proceedings＞

Kawamura Takuma, Sakamoto Naohisa,

"VR extension of particle-based remote visualization application",

Proceedings of 41st JSST Annual International Conference on Simulation Technology (JSST 2022) (Internet), "41st JSST Annual International Conference on Simulation Technology (JSST 2022)", pp.266-269 (2022).

Asahi Yuichi, Padioleau Thomas, Latu Guillaume, Bigot Julien, Grandgirard Virginie, Obrejan Kevin,

"Performance portable Vlasov code with C++ parallel algorithm",

Proceedings of 2022 International Workshop on Performance, Portability, and Productivity in HPC (P3HPC) (Internet), "International Conference for High Performance Computing, Networking, Storage, and Analysis (SC2022); 2022 International Workshop on Performance, Portability, and Productivity in HPC (P3HPC)", pp.68-80 (2022).

Hasegawa Yuta, Imamura Toshiyuki, Ina Takuya, Onodera Naoyuki, Asahi Yuichi, Idomura Yasuhiro,

"GPU optimization of lattice Boltzmann method with local ensemble transform Kalman filter",

Proceedings of 13th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Heterogeneous Systems (ScalAH22) (Internet), "International Conference for High Performance Computing, Networking, Storage, and Analysis (SC22); 13th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Heterogeneous Systems (ScalAH22)", pp.10-17 (2022).

Ina Takuya, Idomura Yasuhiro, Imamura Toshiyuki, Onodera Naoyuki,

"A New data conversion method for mixed precision Krylov solvers with FP16/BF16 Jacobi preconditioners",

Proceedings of International Conference on High Performance Computing in Asia-Pacific Region (HPC Asia 2023) (Internet), "Supercomputing Asia 2023 & HPC Asia 2023", pp.29-34 (2023).

【Simulation Technology Research and Development Office】

＜Research papers＞

Thomsen Bo, Shiga Motoyuki,

"Ab initio study of nuclear quantum effects on sub- and supercritical water",

Journal of Chemical Physics, Vol.155, No.19, pp.194107_1-194107_11 (2021).

Chen Jiao, Yoshida Kenta, Suzudo Tomoaki, Shimada Yusuke, Inoue Koji, Konno Toyohiko, Nagai Yasuyoshi,

"In situ TEM observation and MD simulation of frank partial dislocation climbing in Al-Cu alloy",

Materials Transactions, Vol.63, No.4, pp.468-474 (2022).

Ebihara Kenichi, Suzudo Tomoaki,

"Molecular dynamics study of phosphorus migration in Σ3(111) and Σ5(0-13) graiboundaries of α-iron",

Metals, Vol.12, No.4, pp.662_1-662_10 (2022).

Thomsen Bo, Shiga Motoyuki,

"Structures of liquid and aqueous water isotopologues at ambient temperature from ab initio path integral simulations",

Physical Chemistry Chemical Physics, Vol.24, No.18, pp.10851-10859 (2022).

Tsugawa Kiyoto, Hayakawa Sho, Iwase Yuki, Okita Taira, Suzuki Katsuyuki, Itakura Mitsuhiro, Aichi Masaatsu,

"Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu",

Computational Materials Science, Vol.210, pp.111450_1-111450_9 (2022).

Mori Sho, Matsuda Nayuta, Okita Taira, Aichi Masaatsu, Itakura Mitsuhiro, Suzuki Katsuyuki,

"Modeling changes in the second harmonic generation of ultrasonic waves having wavelengths beyond the length scale of conventional molecular dynamics",

Materialia, Vol.21, pp.101371_1-101371_6 (2022).

Sasa Narimasa,

"Fourier interpolation method in phase space of Hamiltonian systems",

Journal of the Physical Society of Japan, Vol.91, No.5, pp.054001_1-054001_8 (2022).

Kobayashi Keita, Okumura Masahiko, Nakamura Hiroki, Itakura Mitsuhiro, Machida Masahiko, Cooper Michael W. D.,

"Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials; Case study of thorium dioxide",

Scientific Reports (Internet), Vol.12, No.1, pp.9808_1-9808_11 (2022).

Kobayashi Keita, Yamaguchi Akiko, Okumura Masahiko,

"Machine learning potentials of kaolinite based on the potential energy surfaces of GGA and meta-GGA density functional theory",

Applied Clay Science, Vol.228, pp.106596_1-106596_11 (2022).

Yamaguchi Masatake, Tsuru Tomohito, Itakura Mitsuhiro, Abe Eiji,

"Atomistic weak interaction criterion for the specificity of liquid metal embrittlement",

Scientific Reports (Internet), Vol.12, No.1, pp.10886_1-10886_7 (2022).

Nagai Yuki,

"Intrinsic vortex pinning in superconducting quasicrystals",

Physical Review B, Vol.106, No.6, pp.064506_1-064506_10 (2022).

Kimizuka Hajime, Thomsen B., Shiga Motoyuki,

"Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium",

Journal of Physics; Energy (Internet), Vol.4, No.3, pp.034004_1-034004_13 (2022).

Machida Tadashi, Nagai Yuki, Hanaguri Tetsuo,

"Zeeman effects on Yu-Shiba-Rusinov states",

Physical Review Research (Internet), Vol.4, No.3, pp.033182_1-033182_12 (2022).

Shiga Motoyuki,

"Path integral Brownian chain molecular dynamics; A Simple approximation of quantum vibrational dynamics",

Journal of Computational Chemistry, Vol.43, No.27, pp.1864-1879 (2022).

Yamaguchi Akiko, Nagata Kojiro, Kobayashi Keita, Tanaka Kazuya, Kobayashi Toru, Tanida Hajime, Shimojo Kojiro, Sekiguchi Tetsuhiro, Kaneta Yui, Matsuda Shohei, Yokoyama Keiichi, Yaita Tsuyoshi, Yoshimura Takashi, Okumura Masahiko, Takahashi Yoshio,

"Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium (II) ion",

iScience (Internet), Vol.25, No.8, pp.104763_1-104763_12 (2022).

Suzudo Tomoaki, Ebihara Kenichi, Tsuru Tomohito, Mori Hideki,

"Cleavages along {110} in bcc iron emit dislocations from the curved crack fronts",

Scientific Reports (Internet), Vol.12, pp.19701_1-19701_10 (2022).

Yabuuchi Kiyohiro, Suzudo Tomoaki,

"Interaction between an edge dislocation and faceted voids in body-centered cubic Fe",

Journal of Nuclear Materials, Vol.574, pp.154161_1-154161_6 (2023).

Li Wenshuai, Yamada Shinya, Hashimoto Tadashi, Okumura Takuma, Hayakawa Ryota, Nitta Kiyofumi, Sekizawa Oki, Suga Hiroki, Uruga Tomoya, Ichinohe Yuto, Sato Toshiki, Toyama Yuichi, Noda Hirofumi, Isobe Tadaaki, Takatori Sayuri, Hiraki Takahiro, Tatsuno Hideyuki, Kominato Nao, Ito Masaki, Sakai Yusuke, Omamiuda Hajime, Yamaguchi Akiko, Yomogida Takumi, Miura Hikaru, Nagasawa Makoto, Okada Shinji, Takahashi Yoshio,

"High-sensitive XANES analysis at Ce L2-edge for Ce in bauxites using transition-edge sensors; Implications for Ti-rich geological samples",

Analytica Chimica Acta, Vol.1240, pp.340755_1-340755_9 (2023).

Davies Simon. J. C., Bolea-Alamanac Blanca, Endo Kaori, Yamamoto Yu, Yamasaki Shudo, Malins Alex, Evans Jonathan, Sullivan Sarah, Ando Shuntaro, Nishida Atsushi, Kasai Kiyoto,

"Urban factors and mental health symptoms in children of the Tokyo Early Adolescence Survey; Impact of proximity to railway stations",

Journal of Transport & Health, Vol.28, pp.101564_1-101564_11 (2023).

Nagai Yuki, Shinaoka Hiroshi,

"Sparse modeling approach for quasiclassical theory of superconductivity",

Journal of the Physical Society of Japan, Vol.92, No.3, pp.034703_1-034703_8 (2023).

Galvin Conor O. T., Machida Masahiko, Nakamura Hiroki, Andersson David A., Cooper Michael W. D.,

"Correlations for the specific heat capacity of (UxPu1-x)1-yGdyO2-z derived from molecular dynamics", Journal of Nuclear Materials, Vol.572, pp.154028_1-154028_8 (2022).

Sasa Narimasa,

"Poincare integral invariant and conserved quantity of Toda lattice systems"

JSIAM Letters, Vol.14, pp.88-91 (2022).

Hayakawa Sho, Yamamoto Yojiro, Okita Taira, Itakura Mitsuhiro, Suzuki Katsuyuki,

"Long-timescale transformations of self-interstitial atom clusters of Cu using the SEAKMC method; The Effect of setting an activation energy threshold for saddle point searches",

Computational Materials Science, Vol.218, pp.111987_1-111987_10 (2023).

Wallerberger Markus, Badr Samuel, Hoshino Shintaro, Huber Sebastian, Kakizawa Fumiya, Koretsune Takashi, Nagai Yuki, Nogaki Kosuke, Nomoto Takuya, Mori Hitoshi, Otsuki Junya, Ozaki Soshun, Plaikner Thomas, Sakurai Rihito, Vogel Constanze, Witt Niklas, Yoshimi Kazuyoshi, Shinaoka Hiroshi,

"sparse-ir; Optimal compression and sparse sampling of many-body propagators",

Software X (Internet), Vol.21, pp.101266_1-101266_7 (2023).

Tsugawa Kiyoto, Hayakawa Sho, Okita Taira, Aichi Masaatsu, Itakura Mitsuhiro, Suzuki Katsuyuki,

"Molecular dynamics simulation to elucidate effects of spatial geometry on interactions between an edge dislocation and rigid, impenetrable precipitate in Cu",

Computational Materials Science, Vol.215, pp.111806_1-111806_8 (2022).

＜Peer-reviewed conference proceedings＞

Yamada Susumu, Imamura Toshiyuki, Machida Masahiko,

"High performance parallel LOBPCG method for large Hamiltonian derived from Hubbard model on multi-GPU systems",

Supercomputing Frontiers, "Supercomputing Frontiers Asia 2022 (SCFA22)", pp.1-19 (2022).

Hirayama Shintaro, Sato Koichi, Kato Daiji, Iwakiri Hirotomo, Yamaguchi Masatake, Watanabe Yoshiyuki, Nozawa Takashi,

"Effect of uniaxial tensile strain on binding energy of hydrogen atoms to vacancy-carbon-hydrogen complexes in α-iron",

Nuclear Materials and Energy (Internet), "20th International conference on fusion reactor materials (ICFRM-20)", Vol.31, pp.101179_1-101179_9 (2022).

Talks at international and Japanese conferences

【Computer Science Research and Development Office】

＜Talks＞

Hasegawa Yuta, Aoki Takayuki, Kobayashi Hiromichi, Idomura Yasuhiro, Onodera Naoyuki,

"Tree cutting approach for reducing communication in domain partitioning of tree-based block-structured adaptive mesh refinement",

15th World Congress on Computational Mechanics \& 8th Asian Pacific Congress on Computational Mechanics (WCCM-APCOM Yokohama 2022), (Yokohama (online), Japan, Jul. 31-Aug. 5, 2022).

Onodera Naoyuki, Idomura Yasuhiro, Hasegawa Yuta, Nakayama Hiromasa, Shimokawabe Takashi, Aoki Takayuki,

"Particle filter for Large-eddy Simulations of turbulent boundary-layer flow generation based on observations",

15th World Congress on Computational Mechanics \& 8th Asian Pacific Congress on Computational Mechanics (WCCM-APCOM Yokohama 2022), (Yokohama (online), Japan, Jul. 31-Aug. 5, 2022).

Sugihara Kenta, Onodera Naoyuki, Idomura Yasuhiro, Yamashita Susumu,

"A Study of phase-field parameters in gas-liquid two-phase flow problems",

15th World Congress on Computational Mechanics \& 8th Asian Pacific Congress on Computational Mechanics (WCCM-APCOM Yokohama 2022), (Yokohama (online), Japan, Jul. 31-Aug. 5, 2022).

Idomura Yasuhiro,

"Performance portable full-f gyrokinetic simulations on exascale supercomputers",

27th International Conference on Numerical Simulation of Plasmas (ICNSP 2022), (online, Japan, Aug. 30-Sep. 2, 2022).

【Simulation Technology Research and Development Office】

＜Talks＞

Thomsen Bo, Shiga Motoyuki,

"Nuclear quantum effects in water and its isotopologues",

2nd International Symposium "Hydrogenomics", (online, Japan, May. 16-19, 2022).

Takahashi Yoshio, Yamaguchi Akiko,

"High energy resolution fluorescence XAS for the speciation of cesium and rare earth elements in geochemical and environmental samples",

32nd Goldschmidt Conference (Goldschmidt 2022), (Honolulu, U.S.A., Jul. 10-15, 2022).

Nagai Yuki,

"Localized Krylov-Bogoliubov-de Gennes Method; Ultra-fast numerical approach to large-scale inhomogeneous superconductor",

29th International Conference on Low Temperature Physics (LT29), (Sapporo, Japan, Aug. 18-24, 2022).

Thomsen Bo, Shiga Motoyuki,

"Nuclear quantum effects in molecular dynamics simulations of water",

33rd IUPAP Conference on Computational Physics (CCP 2022), (Austin (online), U.S.A., Aug. 1-4, 2022).

Ebihara Kenichi, Yamaguchi Masatake, Tsuru Tomohito, Itakura Mitsuhiro,

"Numerical study of hydrogen thermal desorption spectra of aluminum",

18th International Conference on Aluminium Alloys (ICAA18), (Toyama, Japan, Sep. 4-8, 2022).

Yamaguchi Masatake, Tsuru Tomohito, Ebihara Kenichi, Itakura Mitsuhiro,

"Hydrogen trapping energy at the incoherent interface in aluminum alloys; First-principles calculations",

18th International Conference on Aluminum Alloys (ICAA18), (Toyama, Japan, Sep. 4-8, 2022).

Shiga Motoyuki,

"Current status of ab initio molecular dynamics simulations",

10th International Conference on Smart Systems Engineering 2022 (SmaSys2022), (Yamagata (online), Japan, Oct. 6-7, 2022).

Ebihara Kenichi, Sugiyama Yuri, Matsumoto Ryosuke, Takai Kenichi, Suzudo Tomoaki,

"Simulation of hydrogen thermal desorption spectra for iron with strain-Induced vacancy-type defects included",

4th International Conference on Metals Hydrogen (Steely Hydrogen 2022), (Ghent, Belgium, Oct. 01, 2022).

Shiga Motoyuki,

"Path integral simulations; Probing nuclear quantum effects in materials",

Seminar series for Establishment of an integrated HPC platform project, (Seoul (online)), Korea, Dec. 16, 2022).

Itakura Mitsuhiro, Yamaguchi Masatake, Egusa Daisuke, Abe Eiji,

"DFT calculation of kink boundary migration in LPSO structure",

5th International Symposium on Long-Period Stacking/Order Structure and Mille-feuille Structure (LPSO/MFS2022), (Tokyo, Japan, Dec. 11-14, 2022).

Dercon Gerd, Albinet Franck, Saito Kimiaki, Takemiya Hiroshi, Machida Masahiko, Eguchi Tetsuya, Smolders Erik, Blackburn Carl, Heng Lee,

"Artificial intelligence for monitoring and remediating radioactive contamination in agriculture",

IAEA Technical Meeting on the Importance of Communicating Scientific Facts; Addressing Radiation Concerns in Societies - the Role of Science Technology and Society, (Mol, Belgium, Nov. 2-4, 2022).