Development of novel simulation methods for excited-state reaction dynamics in condensed phases
| Project/Area Number |
24550022
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
YAMAMOTO Takeshi 京都大学, 理学(系)研究科(研究院), 助教 (30397583)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2013: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2012: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 溶液反応 / 自由エネルギー / QM/MM / 励起状態 / 統計力学 / 電子状態 / 化学反応 / 溶媒効果 / ダイナミクス |
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| Outline of Final Research Achievements |
Excited state dynamics in condensed phases can be studied by QM/MM methods; however, there exist two major problems related to the accuracy of electronic structure theory and a sufficient sampling of system trajectories. In this study we investigated three methods for dealing with this problem: (1) Application of dynamical mean-field method to the solvent dynamics; (2) Approximate way to describe electronic relaxation from excited states based on chain-of-replicas methods; and (3) Efficient QM/MM method based on solute coordinate R and solvent potential V.
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Report
(4 results)
Research Products
(12 results)
