Establishment of time-dependent density functional theory approach for photo-excited electron-nuclear dynamics in condensed-matters.

建立凝聚态光激发电子核动力学的时间相关密度泛函理论方法。

• 批准号: 20540384
• 负责人: TATEYAMA Yoshitaka
• 金额: $ 2.25万
• 依托单位: National Institute for Materials Science
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2008
• 资助国家: 日本
• 起止时间: 2008 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20540384/
• 关键词: 時間依存密度汎関数理論; 時間発展; 線形応答; 光吸収; 光励起ダイナミクス; 非断熱遷移; 光化学反応; 光励起; 電荷移動励起; 円錐交差; 光解離

We have developed following theoretical methods and/or computational techniques for the analysis of photo-excited electron and nucleus dynamics, which is a key process of photo-excited nano, energy and environmental phenomena, on the basis of time-dependent density functional theory (TDDFT) : (1) introduction of spin polarisation for the TDDFT real-time propagation scheme, (2) development of the calculation theory of non-adiabatic coupling constant based on the TDDFT linear-response regime, (3) evaluation of TDDFT modified linear-response scheme for charge-transfer excitation, (4) introduction of electric field in the TDDFT real-time propagation scheme.

基于含时密度泛函理论（TDDFT），我们开发了以下理论方法和/或计算技术，用于分析光激发电子和核动力学，这是光激发纳米，能量和环境现象的关键过程：（1）引入TDDFT实时传播方案的自旋极化，（2）发展了基于TDDFT线性响应机制的非绝热耦合常数计算理论，（3）对电荷转移激发的TDDFT修正线性响应方案进行了评价，（4）在TDDFT实时传输方案中引入了电场。

项目成果

Beyond the Born-Oppenheimer dynamics

超越玻恩-奥本海默动力学

• 发表时间: 2009
• 作者: Osamu Sugino;Hirotoshi Hirai;Chunping Hu;Yoshitaka Tateyama
• 通讯作者: Yoshitaka Tateyama

First-principles molecular dynamics study on water adsorption and interfacial water on TiO_2 anatase/bulk water interfaces

TiO_2锐钛矿/本体水界面上水吸附和界面水的第一性原理分子动力学研究

• 发表时间: 2010
• 作者: Masato Sumita;Chunping Hu;Yoshitaka Tateyama
• 通讯作者: Yoshitaka Tateyama

Nonadiabatic couplings from TDDFT : Pseudopotential and all-electron schemes

TDDFT 的非绝热耦合：赝势和全电子方案

• 发表时间: 2009
• 作者: Chunping;Hu;Osamu sugino;Yoshitaka Tateyama
• 通讯作者: Yoshitaka Tateyama

Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response/Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response

通过修正线性响应中的时间相关密度泛函理论计算原子激发能量/通过修正线性响应中的时间相关密度泛函理论计算原子激发能量

• 发表时间: 2008
• 作者: C.Hu;O.Sugino;Y.Tateyama
• 通讯作者: Y.Tateyama

Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework

Kohn-Sham 导数矩阵的非绝热耦合：通过时间相关密度泛函理论进行公式化并在赝势框架中进行评估

• 发表时间: 2010
• 期刊: Phys. Rev.A 82
• 作者: C.Hu;H.Hirai O. Sugino;Y.Tateyama
• 通讯作者: Y.Tateyama