2010 Fiscal Year Final Research Report
Photo-excited Non-adiabatic Dynamics in Nanomaterials
| Project/Area Number |
20750010
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
KIM Hyeon-Deuk Kyoto University, 大学院・理学研究科, 助教 (30378533)
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| Project Period (FY) |
2008 – 2010
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| Keywords | ナノマテリアル / 光励起ダイナミクス / 超高速非平衡現象 / 量子ダイナミクス / 量子ドット / 時間依存第一原理シミュレーション / 分子動力学シミュレーション / 核量子効果 |
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| Research Abstract |
I developed new time-domain ab initio simulation methods to study photo-excited dynamics in promising nanomaterials such as a DNA duplex helix and quantum dots. The results I obtained can contribute to developing next-generation photovoltaic devices. Furthermore, I developed a new semiquantum molecular dynamics simulation method to investigate nuclear quantum effects in condensed phases. This new method can be used to study not only simple liquid dynamics, but also chemical/biochemical reaction dynamics in a condensed phase, leading to get interesting and useful information in such complex systems.
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