Development of Real-Time Formula of Molecular Theory and Its Applications to Nonequilibrium Processes
Project/Area Number |
22655008
|
Research Category |
Grant-in-Aid for Challenging Exploratory Research
|
Allocation Type | Single-year Grants |
Research Field |
Physical chemistry
|
Research Institution | Waseda University |
Principal Investigator |
NAKAI Hiromi 早稲田大学, 理工学術院, 教授 (00243056)
|
Co-Investigator(Renkei-kenkyūsha) |
SAITO Shinji 分子科学研究所, 理論・計算分子科学研究領域, 教授 (70262847)
|
Project Period (FY) |
2010 – 2012
|
Project Status |
Completed (Fiscal Year 2012)
|
Budget Amount *help |
¥3,510,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥510,000)
Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2011: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2010: ¥1,300,000 (Direct Cost: ¥1,300,000)
|
Keywords | RT-TDDFT法 / 電子・核軌道理論 / 非定常状態 / 非平衡状態 / 量子化学計算 / DC-DFTB-MDシミュレーション / Liイオン電池 / 表面電解質膜 / CO2分離・回収法 / アミン吸収反応 |
Research Abstract |
The present study developed the real-time time-dependent density functional theory (RT-TDDFT) calculations with the Gaussian-type orbital (GTO) basis. In particular, the general formula corresponding to higher-order nonlinear processes was derived and the formulation of time developing processes of both electrons and nuclei. These methodologies were applied to higher-order nonlinear excited processes and ultrafast relaxation processes of the excited-state molecules.
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Report
(4 results)
Research Products
(256 results)