Development of large-scale first-principles MD and its applications of nano-structured materials

• Project/Area Number: 18H01143
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Review Section: Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
• Research Institution: National Institute for Materials Science
• Principal Investigator: 宮崎 剛 国立研究開発法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, MANA主任研究者 (50354147)
• Co-Investigator(Kenkyū-buntansha): 中田 彩子 国立研究開発法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, 主任研究員 (20595152)
• Project Period (FY): 2018-04-01 – 2022-03-31
• Project Status: Completed (Fiscal Year 2021)
• Budget Amount: ¥17,160,000 (Direct Cost: ¥13,200,000、Indirect Cost: ¥3,960,000); Fiscal Year 2021: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000); Fiscal Year 2020: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000); Fiscal Year 2019: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000); Fiscal Year 2018: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
• Keywords: 第一原理計算 / 大規模DFT計算 / ナノ物質 / ナノ粒子触媒 / 物性理論 / 量子化学 / ナノ構造物質 / 触媒 / ナノ粒子 / 物性物理 / 理論化学 / 大規模第一原理計算 / オーダーN法 / 分子動力学 / ナノ微粒子触媒

Outline of Annual Research Achievements

昨年度までに開発した大規模第一原理分子動力学手法を用いて、複数の物質群に対する構造と電子状態に対する理論研究を行った。また、開発されたプログラムを大型計算機以外の複数の計算機プラットフォーム上において正常に動作することを確認した。さらに、分子動力学部分の効率と安定性を様々な系に対して調べた。
応用研究としては、まずシリコン/ゲルマニウム混合系に関して、非周期構造の構造モデリングを昨年度から引き続き行った。さらに、周期結晶構造（ただし、格子点上でシリコンとゲルマニウムはランダムに配置）に対しても最適化された構造を計算し、これら複数の構造と電子状態の関係を調べた。一方、シリカ系に対しては結晶、アモルファス、液体の各状態に対して、様々な温度で第一原理分子動力学シミュレーションを行った。種類の異なった古典力場を用いた計算との比較により、古典力場の精度と妥当性を明らかにした。また、ここで得られた様々なスナップショット構造を用いることにより、第一原理電子状態計算によって計算される原子に働く力を再現する機械学習力場を構築し、その精度と汎用性を明らかにした。さらに、シリコン系、窒化ガリウム系に対しても、表面、そして格子欠陥を含む系に対して大規模第一原理分子シミュレーションによる研究を行った。
分子シミュレーションにおいて現れる局所構造をデータ科学手法にもとづいた手法で解析する新しい手法を我々は最近開発しているが、上記の応用研究で得られた構造に対してこの手法を適用し、この手法が局所構造の特徴を抽出するのに有効な方法であることを示した。ここで得られた解析手法と本研究課題で開発してきた高効率の大規模第一原理分子動力学の計算技術を今後の研究に用いることにより、複雑な表面や界面、そして欠陥構造を含んだ大規模系においても構造探索が可能になってきたと考えている。

Research Progress Status

令和3年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和3年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] University College Lonwon(英国)
• [Int'l Joint Research] University of Bordeaux(フランス)
• [Int'l Joint Research] University College London(英国)
• [Int'l Joint Research] University of Bordeaux(フランス)
• [Int'l Joint Research] University College London(英国)
• [Int'l Joint Research] University of Bordeauxr(フランス)
• [Int'l Joint Research] University College London(英国)
• [Int'l Joint Research] University of Bordeaux(フランス)
• [Journal Article] Structural analysis based on unsupervised learning: Search for a characteristic low-dimensional space by local structures in atomistic simulations (2022)
  • Author(s): Tamura Ryo、Matsuda Momo、Lin Jianbo、Futamura Yasunori、Sakurai Tetsuya、Miyazaki Tsuyoshi
  • Journal Title: Physical Review B Volume: 105 Pages: 075107-075107
  • DOI: 10.1103/physrevb.105.075107
  • Peer Reviewed
• [Journal Article] The investigation of methane storage at the Ni-MOF-74 material: a periodic DFT calculation (2021)
  • Author(s): Yeh Chen-Hao、Khan Abdul Hannan、Miyazaki Tsuyoshi、Jiang Jyh-Chiang
  • Journal Title: Physical Chemistry Chemical Physics Volume: 23 Pages: 12270-12279
  • DOI: 10.1039/d1cp01276b
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field (2021)
  • Author(s): Li Haolun、Fujiwara Susumu、Nakamura Hiroaki、Mizuguchi Tomoko、Nakata Ayako、Miyazaki Tsuyoshi、Saito Shinji
  • Journal Title: Japanese Journal of Applied Physics Volume: 60
  • DOI: 10.35848/1347-4065/abbdc8
  • Peer Reviewed / Open Access
• [Journal Article] Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives (2021)
  • Author(s): Ishikawa Hiroya、Sheng Min、Nakata Ayako、Nakajima Kiyotaka、Yamazoe Seiji、Yamasaki Jun、Yamaguchi Sho、Mizugaki Tomoo、Mitsudome Takato
  • Journal Title: ACS Catalysis Volume: 11 Pages: 750-757
  • DOI: 10.1021/acscatal.0c03300
  • NAID: 120006952198
  • Peer Reviewed / Open Access
• [Journal Article] Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs (2020)
  • Author(s): Hirakawa Teruo、Bowler David R.、Miyazaki Tsuyoshi、Morikawa Yoshitada、Truflandier Lionel A.
  • Journal Title: Journal of Computational Chemistry Volume: 41 Pages: 1973-1984
  • DOI: 10.1002/jcc.26367
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO3 (2020)
  • Author(s): Smabraten Didrik R.、Nakata Ayako、Meier Dennis、Miyazaki Tsuyoshi、Selbach Sverre M.
  • Journal Title: Physical Review B Volume: 102
  • DOI: 10.1103/physrevb.102.144103
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Large scale and linear scaling DFT with the CONQUEST code (2020)
  • Author(s): Nakata Ayako、Baker Jack S.、Mujahed Shereif Y.、Poulton Jack T. L.、Arapan Sergiu、Lin Jianbo、Raza Zamaan、Yadav Sushma、Truflandier Lionel、Miyazaki Tsuyoshi、Bowler David R.
  • Journal Title: The Journal of Chemical Physics Volume: 152
  • DOI: 10.1063/5.0005074
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO3 perovskites (2020)
  • Author(s): Baker Jack S、Miyazaki Tsuyoshi、Bowler David R
  • Journal Title: Electronic Structure Volume: 2
  • DOI: 10.1088/2516-1075/ab950e
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Molecular dynamics study on DNA damage by tritium disintegration (2019)
  • Author(s): Nakamura Hiroaki、Miyanishi Hisanori、Yasunaga Takuo、Fujiwara Susumu、Mizuguchi Tomoko、Nakata Ayako、Miyazaki Tsuyoshi、Otsuka Takao、Kenmotsu Takahiro、Hatano Yuji、Saito Shinji
  • Journal Title: Japanese Journal of Applied Physics Volume: 59 Issue: SA Pages: SAAE01-SAAE01
  • DOI: 10.7567/1347-4065/ab460d
  • NAID: 210000157157
  • ISSN: 0021-4922, 1347-4065
  • Peer Reviewed / Open Access
• [Journal Article] Highly accurate local basis sets for large-scale DFT calculations in conquest (2019)
  • Author(s): Bowler David R.、Baker Jack S.、Poulton Jack T. L.、Mujahed Shereif Y.、Lin Jianbo、Yadav Sushma、Raza Zamaan、Miyazaki Tsuyoshi
  • Journal Title: Japanese Journal of Applied Physics Volume: 58 Issue: 10 Pages: 100503-100503
  • DOI: 10.7567/1347-4065/ab45af
  • NAID: 210000157142
  • ISSN: 0021-4922, 1347-4065
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Machine Learning Forces Trained by Gaussian Process in Liquid States: Transferability to Temperature and Pressure (2019)
  • Author(s): Ryo Tamura, Jianbo Lin, and Tsuyoshi Miyazaki
  • Journal Title: J. Phys. Soc. Jpn. Volume: 88 Issue: 4 Pages: 044601-044601
  • DOI: 10.7566/jpsj.88.044601
  • NAID: 40021866626
  • ISSN: 0031-9015, 1347-4073
  • Peer Reviewed / Open Access
• [Journal Article] Large-Scale DFT Study of Ge/Si 3D Nanoislands and Core-Shell Nanowires (2018)
  • Author(s): T. Miyazaki
  • Journal Title: ECS TRANSACTIONS Volume: 86 Pages: 269-279
  • DOI: 10.1149/08607.0269ecst
  • Peer Reviewed
• [Presentation] 大規模第一原理計算プログラム CONQUESTの開発と公開： ナノ構造物質の原子と電子の振る舞いをコンピュータで解明 (2022)
  • Author(s): 宮崎剛、中田彩子
  • Organizer: ＳＡＴテクノロジー・ショーケース
• [Presentation] Development of a large-scale DFT code CONQUEST and its applications on GaN systems (2021)
  • Author(s): Tsuyoshi Miyazaki and Masato Oda
  • Organizer: International Symposium of Wide Gap Semiconductor Growth, Process and Device Simulation 2021
  • Int'l Joint Research
• [Presentation] Large-Scale DFT Calculations for Materials with Complicated Structures (2021)
  • Author(s): Ayako Nakata, Tsuyoshi Miyazaki, David R. Bowler
  • Organizer: MANA International Symposium 2021
  • Int'l Joint Research
• [Presentation] 複雑、不規則材料のための大規模第一原理計算 (2021)
  • Author(s): 中田彩子
  • Organizer: 日本物理学会 第76回年次大会(2021年)
  • Invited
• [Presentation] 大規模DFT計算によるPd@Agコアシェルナノ粒子触媒の構造・電子状態解析 (2019)
  • Author(s): 中田彩子、宮崎剛
  • Organizer: 第22回理論化学討論会
• [Presentation] Linear-scaling First-principles Molecular Dynamics Simulations of Complex Nano-structured Materials with the CONQUEST Code (2019)
  • Author(s): Tsuyoshi Miyazaki
  • Organizer: 4th International Workshop on Models and Data for Plasma-Material Interaction in Fusion Devices (MoD-PMI 2019)
  • Int'l Joint Research / Invited
• [Presentation] Linear-scaling DFT simulations of complex nano-structured materials with the CONQUEST code (2019)
  • Author(s): Tsuyoshi Miyazaki
  • Organizer: 10th International Conference on Materials for Advanced Technologies
  • Int'l Joint Research / Invited
• [Presentation] Atomic and electronic structure analysis of Pd@Ag core-shell nanoparticles by large-scale DFT calculations (2019)
  • Author(s): Ayako Nakata, Tsuyoshi Miyazaki
  • Organizer: 10th Congress of the International Society of Theoretical Chemical Physics (ISTCP-X)
  • Int'l Joint Research
• [Presentation] Linear-scaling ab initio molecular dynamics study of complex structure of materials with the CONQUEST code (2019)
  • Author(s): J. Lin, Z. Raza, D. R. Bowler and T. Miyazaki
  • Organizer: The 10th International Conference of the Asian Consortium on Computational Materials Science
  • Int'l Joint Research / Invited
• [Presentation] Large-scale DFT study on Pd@Ag core-shell nanoparticles (2019)
  • Author(s): Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
  • Organizer: The 22nd Asian Workshop on First-Principles Electronic Structure Calculations
  • Int'l Joint Research
• [Presentation] Site- and size-dependence of atomic and electronic structures of metallic nanoparticles by large-scale DFT calculations (2019)
  • Author(s): Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
  • Organizer: 14th International Conference on the Structure of Non-Crystalline Materials
  • Int'l Joint Research
• [Presentation] Large-scale DFT study of complex nano-structured materials with the CONQUEST code (2019)
  • Author(s): T. Miyazaki
  • Organizer: Materials Meeting 2019
  • Int'l Joint Research / Invited
• [Presentation] Atomic and electronic structure analysis of metallic nanoparticle catalysts by large-scale DFT calculations (2019)
  • Author(s): Ayako Nakata, Tsuyoshi Miyazaki
  • Organizer: Materials Meeting 2019
  • Int'l Joint Research
• [Presentation] Large-scale DFT study of complex surfaces and interfaces with the CONQUEST code (2019)
  • Author(s): T. Miyazaki
  • Organizer: The 43rd International Conference and Exposition on Advanced Ceramics and Composites (ICACC 2019)
  • Int'l Joint Research / Invited
• [Presentation] 大規模第一原理計算プログラムCONQUESTの開発とナノ構造物質への応用 (2019)
  • Author(s): 宮崎剛
  • Organizer: 触媒・電池元素戦略研究拠点 第14回公開シンポジウム
  • Invited
• [Book] Large-Scale First-Principles Calculation Technique for Nanoarchitectonics: Local Orbital and Linear-Scaling DFT Methods with the CONQUEST Code (System-Materials Nanoarchitectonics) (2022)
  • Author(s): T. Miyazaki, A. Nakata, D. R. Bowler
  • Total Pages: 338
  • Publisher: Springer, Tokyo
  • ISBN: 9784431569114
• [Remarks] CONQUEST
  • URL: https://ordern.github.io
• [Remarks] CONQUEST の公開
  • URL: https://github.com/OrderN/CONQUEST-release
• [Remarks] 量子物性シミュレーショングループ
  • URL: https://www.nims.go.jp/cmsc/fps1/
• [Remarks] CONQUEST release
  • URL: https://github.com/OrderN/CONQUEST-release
• [Remarks] First-Principles Simulation Group
  • URL: https://www.nims.go.jp/cmsc/fps1/
• [Remarks] CONQUEST
  • URL: http://www.linear-scaling.org
• [Remarks] First-principles Simulation Group
  • URL: http://www.nims.go.jp/cmsc/fps1