Development of electron/nuclear quantum molecular dynamics method

电子/核量子分子动力学方法的发展

• 批准号: 21850022
• 负责人: ISHIMOTO Takayoshi
• 金额: $ 1.75万
• 依托单位: Kyushu University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Research Activity Start-up
• 财政年份: 2009
• 资助国家: 日本
• 起止时间: 2009 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-21850022/
• 关键词: 計算化学; プロトン移動; 量子化学; H/D同位体効果; 分子動力学; 量子効果; H/D同位体効; H; D同位体効

To analyze the quantum effect of nuclei, i. e., proton, in a hydrogen bonding molecular systems, I focused on A, development of electron/nuclear quantum molecular dynamics method, B. application to the proton transfer chemical reaction. The developed method enables us to adequately treat the coupling between electron and proton. I clearly succeeded that detailed analysis of proton transfer chemical reaction with the geometrical relaxation and electronic structure.

为了分析原子核的量子效应，我们首先分析了原子核的量子效应.例如，质子，在氢键分子系统中，我重点介绍了A，电子/核量子分子动力学方法的发展，B。应用于质子转移化学反应。所发展的方法使我们能够充分处理电子和质子之间的耦合。我清楚地成功地详细分析了质子转移化学反应的几何弛豫和电子结构。

项目成果

Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.

通过同时优化分子自洽场波函数高斯型函数基集的指数和中心来系统改进能量分量。

• 发表时间: 2010
• 期刊: J.Comp.Chem.Jpn. 9(Invited pape)
• 作者: T.Ishimoto;M.Tachikawa
• 通讯作者: M.Tachikawa

Molecular dynamics simulation with nuclear quantum effect

核量子效应的分子动力学模拟

• 发表时间: 2012
• 作者: Y.Yamane;et al;Takayoshi Ishimoto
• 通讯作者: Takayoshi Ishimoto

H/D isotope effect in hydrogen bonds by direct treatment of nuclear quantum effect

直接处理核量子效应的氢键中的H/D同位素效应

• 发表时间: 2011
• 作者: 武藤亜希子;濱崎昭行;劉小浩;徳永信;大平慎一;Takayoshi Ishimoto
• 通讯作者: Takayoshi Ishimoto

ystematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions, Journal of Computer Chemistry

通过同时优化分子自洽场波函数高斯型函数基集的指数和中心来改进能量成分，计算机化学杂志

• 发表时间: 2010
• 期刊: Japan
• 作者: Takayoshi Ishimoto;Masanori Tachikawa
• 通讯作者: Masanori Tachikawa

Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+, D5O2+, and T5O2+

• DOI: 10.1016/j.chemphys.2011.11.007
• 发表时间: 2012-01-02
• 期刊: CHEMICAL PHYSICS
• 影响因子: 2.3
• 作者: Ishimoto, Takayoshi;Koyama, Michihisa
• 通讯作者: Koyama, Michihisa