Masahiko Okumura

Profile Information

Affiliation: Principal Scientist, Center for Computational Science & e-Systems, Japan Atomic Energy Agency

Degree: Ph.D.(Waseda University)

Researcher number: 20386600
ORCID ID: https://orcid.org/0000-0001-7709-0241
J-GLOBAL ID: 200901097173745690
researchmap Member ID: 5000098383

Research Areas

Natural sciences / Mathematical physics and basic theory /

Research History

Oct, 2019 - Present

Principal Scientist, Center for Computational Science & e-Systems, Japan Atomic Energy Agency
Oct, 2013 - Sep, 2019

Senior Scientist, Center for Computational Science & e-Systems, Japan Atomic Energy Agency
Jul, 2012 - Sep, 2013

Senior Post-Doctoral Fellow, Center for Computational Science & e-Systems, Japan Atomic Energy Agency
Dec, 2011 - Jun, 2012

Special Topic Researcher, Headquarters of Fukushima Partnership Operations, Japan Atomic Energy Agency
May, 2011 - Nov, 2011

Senior Post-Doctoral Fellow, Center for Computational Science & e-Systems, Japan Atomic Energy Agency
Apr, 2010 - Apr, 2011

Special Postdoctoral Researcher, Computational Condensed Matter Physics Laboratory, RIKEN
Apr, 2007 - Mar, 2010

Special Topic Researcher, Center for Computational Science & e-Systems, Japan Atomic Energy Agency
Apr, 2004 - Mar, 2007

Assistant Professor, School of Science and Engineering, Waseda University

Education

Apr, 2000 - Mar, 2004

Department of Physics and Applied Physics, Graduate School of Science and Engineering, Waseda University
Apr, 1998 - Mar, 2000

Department of Physics and Applied Physics, Graduate School of Science and Engineering, Waseda University
Apr, 1995 - Mar, 1998

Department of Applied Physics, School of Science and Engineering, Waseda University
Apr, 1994 - Mar, 1995

Department of Resources, School of Science and Engineering, Waseda University

Papers

Molecular geochemistry of radium: A key to understanding cation adsorption reaction on clay minerals

Akiko Yamaguchi, Yuichi Kurihara, Kojiro Nagata, Kazuya Tanaka, Shogo Higaki, Tohru Kobayashi, Hajime Tanida, Yoshiyuki Ohara, Keiichi Yokoyama, Tsuyoshi Yaita …

Journal of Colloid and Interface Science, 661 317-332, May, 2024 Peer-reviewed
Machine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses

Keita Kobayashi, Masahiko Okumura, Hiroki Nakamura, Mitsuhiro Itakura, Masahiko Machida, Shingo Urata, Kentaro Suzuya

Scientific Reports, 13(1) 18721-1-18721-12, Nov 16, 2023 Peer-reviewed
Dynamic interaction between dislocations and obstacles in bcc iron based on atomic potentials derived using neural networks

Hideki Mori, Tomohito Tsuru, Masahiko Okumura, Daisuke Matsunaka, Yoshinori Shiihara, Mitsuhiro Itakura

Physical Review Materials, 7(6) 063605-1-063605-8, Jun 27, 2023 Peer-reviewed
Machine learning potentials of kaolinite based on the potential energy surfaces of GGA and meta-GGA density functional theory

Keita Kobayashi, Akiko Yamaguchi, Masahiko Okumura

Applied Clay Science, 228 106596-106596, Oct, 2022 Peer-reviewed
EXAFS spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion

Akiko Yamaguchi, Kojiro Nagata, Keita Kobayashi, Kazuya Tanaka, Tohru Kobayashi, Hajime Tanida, Kojiro Shimojo, Tetsuhiro Sekiguchi, Yui Kaneta, Shohei Matsuda …

iScience, 25(8) 104763-104763, Jul, 2022 Peer-reviewed
Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide

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

Scientific Reports, 12(1) 9808-9808, Jun, 2022 Peer-reviewed
Construction of machine-learning Zr interatomic potentials for identifying the formation process of c-type dislocation loops

T. Okita, S. Terayama, K. Tsugawa, K. Kobayashi, M. Okumura, M. Itakura, K. Suzuki

Computational Materials Science, 202 110865-110865, Feb, 2022 Peer-reviewed
Hydration structures of barium ions: Ab initio molecular dynamics simulations using the SCAN meta-GGA density functional and EXAFS spectroscopy studies

Akiko Yamaguchi, Keita Kobayashi, Yoshio Takahashi, Masahiko Machida, Masahiko Okumura

Chemical Physics Letters, 780 138945-138945, Oct, 2021 Peer-reviewedLast author
Machine learning potentials for tobermorite minerals

Keita Kobayashi, Hiroki Nakamura, Akiko Yamaguchi, Mitsuhiro Itakura, Masahiko Machida, Masahiko Okumura

Computational Materials Science, 188 110173-110173, Feb, 2021 Peer-reviewedLast author
Quantitative evaluation of effects of isomorphic substitutions on delamination energies of clay minerals

Yamaguchi Akiko, Asano Ikumi*, Kitagawa Yuri*, Meng C.*, Nakao Atsushi*, Okumura Masahiko

Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), 127-130, Oct, 2020 Peer-reviewed
Self-learning hybrid Monte Carlo: A first-principles approach

Yuki Nagai, Masahiko Okumura, Keita Kobayashi, Motoyuki Shiga

Physical Review B, 102(4) 41124, Jul 29, 2020 Peer-reviewed
Self-learning Monte Carlo method with Behler-Parrinello neural networks

Yuki Nagai, Masahiko Okumura, Akinori Tanaka

Physical Review B, 101(11) 115111, Mar 9, 2020 Peer-reviewed
Development of the ReaxFF Methodology for Electrolyte-Water Systems

Mark V. Fedkin, Yun Kyung Shin, Nabankur Dasgupta, Jejoon Yeon, Weiwei Zhang, Diana Van Duin, Adri C.T. Van Duin, Kento Mori, Atsushi Fujiwara, Masahiko Machida …

Journal of Physical Chemistry A, 123(10) 2125-2141, Mar 14, 2019 Peer-reviewedLast author
Radiocesium interaction with clay minerals: Theory and simulation advances Post–Fukushima

Masahiko Okumura, Sebastien Kerisit, Ian C. Bourg, Laura N. Lammers, Takashi Ikeda, Michel Sassi, Kevin M. Rosso, Masahiko Machida

Journal of Environmental Radioactivity, 189 135-145, Sep, 2018 Peer-reviewedLead authorCorresponding author
Localization of cesium on montmorillonite surface investigated by frequency modulation atomic force microscopy

Yuki Araki, Hisao Satoh, Masahiko Okumura, Hiroshi Onishi

Surface Science, 665 32-36, Nov, 2017 Peer-reviewed
Transmutation effects on long-term Cs retention in phyllosilicate minerals from first principles

Sassi, Michel, Okumura, Masahiko, Machida, Masahiko, Rosso, Kevin M.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19(39) 27007-27014, Oct, 2017 Peer-reviewed
REPLY TO "COMMENTS ON RADIATION-DAMAGE RESISTANCE IN PHYLLOSILICATE MINERALS FROM FIRST PRINCIPLES AND IMPLICATIONS FOR RADIOCESIUM AND STRONTIUM RETENTION IN SOILS''

Sassi, Michel, Rosso, Kevin M., Okumura, Masahiko, Machida, Masahiko

CLAYS AND CLAY MINERALS, 65(5) 371-375, Oct, 2017 Peer-reviewed
Origin of 6-fold coordinated aluminum at (010)-type pyrophyllite edges

M. Okumura, M. Sassi, K. M. Rosso, M. Machida

AIP ADVANCES, 7(5) 055211, May, 2017 Peer-reviewedLead authorCorresponding author
Molecular dynamics simulations of cesium adsorption on illite nanoparticles

Laura N. Lammers, Ian C. Bourg, Masahiko Okumura, Kedarnath Kolluri, Garrison Sposito, Masahiko Machida

Journal of Colloid and Interface Science, 490 608-620, Mar, 2017 Peer-reviewed
Investigation of Cesium Sorption Mechanism into Clay Minerals

Tsuyoshi Yaita, Daijyu Matsumura, Tohru Kobayashi, Takuya Tsuji, Masahiko Okumura, Masahiko Machida, Ryuhei Motokawa, Hiroki Mukai, Toshihiko Kogure

Global Env. Res., 20 33-43, Mar, 2017 Peer-reviewed

Misc.

117

The First observation of hydrated radium at the molecular level

Yamaguchi Akiko, Okumura Masahiko, Takahashi Yoshio*

Isotope News, (789) 20-23, Oct, 2023
Mineralogical factors causing underestimation of $K$$_{\rm d}$ values calculated from radiocesium interception potential

Uno Koichiro*, Nakao Atsushi*, Okumura Masahiko, Yamaguchi Akiko, Kogure Toshihiro*, Yanai Junta*

Nihon Dojo Hiryo Gaku Zasshi, 94(5) 376-384, Oct, 2023 Peer-reviewed
R\&D of digital technology on inverse estimation of radioactive source distributions and related source countermeasures; R\&D status of digital platform including 3D-ADRES-indoor

Machida Masahiko, Yamada Susumu, Kim M., Okumura Masahiko, Miyamura Hiroko, Shikaze Yoshiaki, Sato Tomoki*, Numata Yoshiaki*, Tobita Yasuhiro*, Yamaguchi Takashi …

RIST News, 69(69) 2-18, Sep, 2023
Machine Learning Molecular Dynamics Simulations for Evaluation of High-Temperature Properties of Nuclear Fuel Materials

Keita Kobayashi, Hiroki Nakamura, Mitsuhiro Itakura, Masahiko Machida, Masahiko Okumura

Materia Japan, 62(3) 175-181, Mar 1, 2023 Peer-reviewedInvitedLast author
Investigation of hydration and adsorption structures on clay minerals of radium by EXAFS

Yamaguchi Akiko, Nagata Kojiro*, Tanaka Kazuya, Kobayashi Keita, Kobayashi Toru, Shimojo Kojiro, Tanida Hajime, Sekiguchi Tetsuhiro, Kaneta Yui, Matsuda Shohei …

Hosha Kagaku, (45) 28-30, Mar, 2022 Peer-reviewed
計算科学による雲母粘土鉱物の放射性セシウム吸着現象研究

奥村雅彦

地球化学, 55(4) 110-121, Dec, 2021 Peer-reviewedInvitedLead authorCorresponding author
Investigation of hydration and adsorption structures on clay minerals of radium

Yamaguchi Akiko, Nagata Kojiro, Tanaka Kazuya, Kobayashi Keita, Okumura Masahiko, Kobayashi Tohru, Shimojo Kojiro, Tanida Hajime, Sekiguchi Tetsuhiro, Kaneta Yui …

Abstracts of Annual Meeting of the Geochemical Society of Japan, 68 101, 2021
Recent status and future issues of molecular modeling studies for clay and fungi adsorbing cesium

Suno Hiroya, Okumura Masahiko, Machida Masahiko

Jiban Kogakkai-Shi, 67(10) 34-35, Oct, 2019
Status of study of long-term assessment of transport of radioactive contaminants in the environment of Fukushima (FY2018)

JAEA-Research, 2019-002, Aug, 2019
自己学習ハイブリッドモンテカルロ法:第一原理分子シミュレーションの高速化

永井佑紀, 永井佑紀, 奥村雅彦, 小林恵太, 志賀基之

日本物理学会講演概要集(CD-ROM), 74(2), 2019
自己学習ハイブリッドモンテカルロ法:機械学習による第一原理分子シミュレーションの高速化

永井佑紀, 永井佑紀, 奥村雅彦, 小林恵太, 志賀基之

分子シミュレーション討論会講演要旨集, 33rd, 2019
ミクロ~マクロレベル現象の粒子ベースシミュレーション~課題と展望~第2回第一原理原子・分子シミュレーションの現状と原子力分野での研究進展

町田昌彦, 奥村雅彦, 中村博樹, 山口正剛

ΑΤΟΜΟΣ, 60(9) 552‐556-556, Sep 1, 2018
Numerical simulation studies on cesium adsorption to clay minerals

Okumura Masahiko

Abstracts of Annual Meeting of the Geochemical Society of Japan, 64 156-156, 2017
第一原理原子・分子シミュレーションの現状と原子力分野での研究進展

町田昌彦, 奥村雅彦, 中村博樹, 山口正剛

日本原子力学会秋の大会予稿集(CD-ROM), 2017, 2017
Recent status of numerical simulation studies for zeolites as highly-selective cesium adsorbents by first-principles calculation and Monte Carlo method

Nakamura, Hiroki, Okumura, Masahiko, Machida, Masahiko

RIST News, (58) 33-46, Jan, 2015
Cs adsorption mechanism on clay minerals based on material sciences using synchrotron radiation and first principle calculation

Yaita Tsuyoshi, Kobayashi Toru, Ikeda Takashi, Matsumura Daiju, Machida Masahiko, Okumura Masahiko, Nakamura Hiroki

Hoshako, 27(6) 315-322, Nov, 2014
2次元河川シミュレーションによる大柿ダム内の放射性物質が付着した土砂の移動予測

山田進, 北村哲浩, 操上広志, 板倉充洋, 奥村雅彦, 町田昌彦

日本原子力学会秋の大会予稿集(CD-ROM), 2014 ROMBUNNO.O05, Aug 22, 2014
First-princinciples studies of cesium adsorption to frayed edge sites of micaceous clay minerals

Okumura, Masahiko, Nakamura, Hiroki, Machida, Masahiko

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248, Aug, 2014 Peer-reviewedLead author
First-principles studies on cesium adsorption of clay minerals; Mechanism and chemical bonding

Okumura, Masahiko, Nakamura, Hiroki, Machida, Masahiko

Nippon Genshiryoku Gakkai-Shi, 56(6) 372-377, Jun, 2014
28aCF-3 DMRG Study for Superconducting State of Fermionic Diamond Hubbard Chain

Kobayashi Keita, Okumura Masahiko, Yamada Susumu, Machida Masahiko, Aoki Hideo

Meeting abstracts of the Physical Society of Japan, 69(1) 187-187, Mar 5, 2014

Presentations

216

Machine learning molecular dynamics simulation of ice and water

Okumura Masahiko

学術変革領域研究(A)「次世代アストロケミストリー; 素過程理解に基づく学理の再構築」第4回領域全体集会
The Development of integrated machine-learning molecular dynamics system and its applications

Okumura Masahiko

日本原子力学会2024年春の年会
Large-scale molecular dynamics simulation of cesium diffusion in clay mineral-water systems

Hiraguchi Atsuki, Yamaguchi Akiko, Itakura Mitsuhiro, Machida Masahiko, Okumura Masahiko

日本原子力学会2024年春の年会
Machine learning molecular dynamics simulations of materials with complex structures

Okumura Masahiko

7th International Symposium on Frontiers in Materials Science (FMS 2024), Jan 24, 2024 Invited
Evaluation of local structure and bonding state of the adsorbed cation on clay minerals with multi adsorption sites

Yamaguchi Akiko, Okumura Masahiko, Takahashi Yoshio*

日本地球化学会第70回年会
Machine learning molecular dynamics study of hydrated kaolinite under high pressure

Kobayashi Keita, Yamaguchi Akiko, Okumura Masahiko

日本原子力学会2023年秋の大会
Investigation of factors controlling adsorption structures of clay minerals by systematic ab initio calculations

Yamaguchi Akiko, Takahashi Yoshio*, Okumura Masahiko

日本原子力学会2023年秋の大会
Mechanism of soil-to-plant transfer of Cs and K using element-substituted biotite

Uno Koichiro*, Nakao Atsushi*, Okumura Masahiko, Kogure Toshihiro*, Yamaguchi Akiko, Takeda Hikaru*, Maruyama Hayato*, Shinano Takuro*, Yanai Junta*

日本土壌肥料学会2023年度愛媛大会
Systematic understanding of adsorption structures of cations on clay minerals; Complementary use of EXAFS experiments and first-principles calculations

Yamaguchi Akiko, Takahashi Yoshio*, Okumura Masahiko

日本土壌肥料学会2023年度愛媛大会
Self-learning hybrid Monte Carlo method; A First-principles approach

Nagai Yuki, Okumura Masahiko, Kobayashi Keita, Shiga Motoyuki

34th IUPAP Conference on Computational Physics (CCP2023)
Factors controlling adsorption structures of cations on clay minerals investigated by EXAFS measurement and ab initio calculation

Yamaguchi Akiko, Okumura Masahiko, Takahashi Yoshio*

Water-Rock Interaction (WRI-17)/ Applied Isotope Geochemistry (AIG-14)
Integrated machine learning molecular dynamics system

Okumura Masahiko

JHPCN: 学際大規模情報基盤共同利用・共同研究拠点第15回シンポジウム
Super-hydrated kaolinite under high pressure; A Machine learning molecular dynamics study

Okumura Masahiko, Kobayashi Keita, Yamaguchi Akiko

33rd Goldschmidt Conference (Goldschmidt 2023)
Investigation of factors controlling adsorption structures of cations on clay minerals based on EXAFS, HERFD-XANES, and ab initiocalculation

Yamaguchi Akiko, Okumura Masahiko, Takahashi Yoshio*

33rd Goldschmidt Conference (Goldschmidt 2023)
Systematic understanding of adsorption structure of metal cations on clay minerals by speciation analysis and ab initio calculations

Yamaguchi Akiko, Okumura Masahiko, Takahashi Yoshio*

日本地球惑星科学連合2023年大会(JpGU Meeting 2023)
Machine learning molecular dynamics; A Fast and highly accurate simulation method for materials

Masahiko Okumura

4th International Conference on Data-Driven Plasma Science (ICDDPS-4), Apr 18, 2023 Invited
Microscopic and mesoscopic analysis of eutectic melting of iron/B$_{4}$C

Itakura Mitsuhiro, Nakamura Hiroki, Okumura Masahiko

日本原子力学会2023年春の年会
Systematic understanding of adsorption reaction on clay minerals by experiments and ab initio calculations at the atomic level

Yamaguchi Akiko, Takahashi Yoshio*, Okumura Masahiko

日本原子力学会2023年春の年会
Machine learning molecular dynamics; Basics, applications, and advances

Okumura Masahiko

早稲田大学凝縮系物質科学研究所講演会, Feb 6, 2023 Invited
New development of molecular dynamics simulations of clay minerals; Machine learning molecular dynamics

Okumura Masahiko

第65回粘土科学討論会, Sep 7, 2022 Invited

Research Projects

Creation and validation of an interstellar dust surface model by machine-learning molecular dynamics

Grants-in-Aid for Scientific Research, Grant-in-Aid for Transformative Research Areas (A), Japan Society for the Promotion of Science, Apr, 2023 - Mar, 2025
Application of Rb-K substituted biotite to distinguish K supplying power from Cs retention ability on soil-to-plant transfer of radiocesium

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), Japan Society for the Promotion of Science, Apr, 2021 - Mar, 2024
Studies on kink structures of phyllo silicates at the atomic scale

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), Japan Society for the Promotion of Science, Apr, 2019 - Mar, 2021
機械学習分子シミュレーションと実験による粘土鉱物界面水物性の解明

科学研究費補助金基盤研究(C), 日本学術振興会, Apr, 2018 - Mar, 2021

奥村雅彦
福島汚染土壌の減容化と再利用に向けたセシウムフリー鉱化法の開発

科学研究費補助金基盤研究(A), 日本学術振興会, Apr, 2016 - Mar, 2021

下山巌
Formulation of Bose-Einstein condensation of neutral atoms based on thermal field theory

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), Japan Society for the Promotion of Science, Mar, 2005 - Apr, 2008

YAMANAKA Yoshiya, OKUMURA Masahiko, MINE Makoto, KOBAYASHI Keita
熱場の理論による補足ポテンシャル中の中性原子気体の非平衡状態の研究

科学研究費補助金若手研究(B), 若手研究(B), 日本学術振興会, Apr, 2005 - Mar, 2007

奥村雅彦
Research on Quantum Field Theory for Finite Space-Time Systems and Dynamics of Quantum Systems

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research on Priority Areas, Japan Society for the Promotion of Science, Apr, 2001 - Mar, 2006

OHBA Ichiro, NAKAZATO Hiromichi, YAMANAKA Yoshiya, YUASA Kazuya, OTA Yukihiro, MINE Makoto

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