2012 Fiscal Year Final Research Report
Development of Real-Time Formula of Molecular Theory and Its Applications to Nonequilibrium Processes
| Project/Area Number |
22655008
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Waseda University |
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Principal Investigator |
NAKAI Hiromi 早稲田大学, 理工学術院, 教授 (00243056)
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| 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)
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| Project Period (FY) |
2010 – 2012
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| 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 |
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| 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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