- Address
- 305-0044 茨城県つくば市並木1-1 [アクセス]
研究内容
- Keywords
第一原理計算、オーダーN法、プログラム開発
出版物原則として、2004年以降のNIMS所属における研究成果や出版物を表示しています。
論文
- Chen-Hao Yeh, Abdul Hannan Khan, Tsuyoshi Miyazaki, Jyh-Chiang Jiang. The investigation of methane storage at the Ni-MOF-74 material: a periodic DFT calculation. Physical Chemistry Chemical Physics. (2021) 10.1039/d1cp01276b
- MIYAZAKI, Tsuyoshi, OHNO, Takahisa. Ab initio study of pressure effects on molecular solids (CH3)4N[M(dmit)2]2 (M = Ni, Pd). Molecular Crystals and Liquid Crystals. ()
- Jianbo Lin, Ryo Tamura, Yasunori Futamura, Tetsuya Sakurai, Tsuyoshi Miyazaki, Yasunori Futamura, Tetsuya Sakurai. Determination of hyper-parameters in the atomic descriptors for efficient and robust molecular dynamics simulations with machine learning forces. Physical Chemistry Chemical Physics. 25 [27] (2023) 17978-17986 10.1039/d3cp01922e
書籍
- MIYAZAKI, Tsuyoshi, NAKATA, Ayako, ボウラー デービット. Large-Scale First-Principles Calculation Technique for Nanoarchitectonics: Local orbital and linear-scaling DFT methods with the CONQUEST code. System-Materials Nanoarchitectonics （Springer Nature). Springer, 2022, 15.
- 宮崎 剛. II.2.2 オーダーNを目指して. 「密度汎関数法の発展 ーマテリアルデザインへの応用ー」（赤井久純・白井光雲編著 シュプリンガー）. , 2011, 141-162.
- 宮崎 剛. III.1.3 電子論に基づく構造予測と設計技術. 環境・エネルギー材料ハンドブック. , 2011, 644-654.
会議録
- T Otsuka, N Okimoto, M Taiji, D R Bowler, T Miyazaki. Structure relaxation and binding energy calculations of FK506 binding protein complexes using order-N DFT code CONQUEST. JOURNAL OF PHYSICS:CONFERENCE SERIES. (2013) 012057-1-012057-5 10.1088/1742-6596/454/1/012057
- MIYAZAKI, Tsuyoshi, D. R. Bowler, M. J. Gillan, OOTSUKA, Takao, OHNO, Takahisa. Large-scale DFT calculations with the CONQUEST code. Proceedings of ICCMSE 2008, AIP Conference Proceedings. (2009) 685-688
- Michael J. Gillan, David R. Bowler, Antonio S. Torralba, MIYAZAKI, Tsuyoshi. Order-N first-principles calculations with the CONQUEST code . COMPUTER PHYSICS COMMUNICATIONS. (2007) 14-18
口頭発表
- MIYAZAKI, Tsuyoshi. Structure Modeling of Complex Nanostructures using Large-Scale DFT and Machine-learning Methods. International Conference on Materials for Advanced Technologies (ICMAT2023). 2023
- LU, Anh Khoa Augustin, LIN, Jianbo, TAMURA, Ryo, 二村 保徳, 櫻井鉄也, MIYAZAKI, Tsuyoshi. Structural properties of silica studied by locally-averaged atomic fingerprints: phase differentiation and applications. 788. WE-Heraeus-Seminar: Beyond Imperfections: New Structure-Property Relationships in Ceramics and Glasses. 2023
- 李 盛洲, MIYAZAKI, Tsuyoshi, NAKATA, Ayako. Theoretical investigation of atomic and electronic structures of supported metallic nanoparticles by large-scale DFT and machine learning. 日本化学会第103春季年会. 2023
その他の文献
- 中田 彩子, 宮崎 剛, 鷹野 優, 森川良忠. 超秩序構造の理論計算による解明へ向けて ─第一原理計算や分子動力学，機械学習による解析─. CERAMICS JAPAN. (2023) 522-526
- Ayako Nakata, Jack S. Baker, Shereif Y. Mujahed, Jack T. L. Poulton, Sergiu Arapan, Jianbo Lin, Zamaan Raza, Sushma Yadav, Lionel Truflandier, Tsuyoshi Miyazaki, David R. Bowler. Large scale and linear scaling DFT with the CONQUEST code. The Journal of Chemical Physics. (2020) 164112 10.1063/5.0005074
- Teruo Hirakawa, Teppei Suzuki, David R Bowler, Tsuyoshi Miyazaki. Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory. Journal of Physics: Condensed Matter. 29 [40] (2017) 405901 10.1088/1361-648x/aa810d