Establishment of time-dependent density functional theory approach for photo-excited electron-nuclear dynamics in condensed-matters.
| Project/Area Number |
20540384
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | National Institute for Materials Science |
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Principal Investigator |
TATEYAMA Yoshitaka National Institute for Materials Science, 国際ナノアーキテクトニクス研究拠点, MANA独立研究者 (70354149)
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| Co-Investigator(Kenkyū-buntansha) |
HU Chunping 独立行政法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, NIMSポスドク研究員 (00512758)
SODEYAMA Keitaro 独立行政法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, NIMSポスドク研究員 (40386610)
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| Research Collaborator |
MIYAMOTO Yoshiyuki NECナノエレクトロニクス研究所, 主任研究員
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| Project Period (FY) |
2008 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2010: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2009: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2008: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
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| Keywords | 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 |
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| Research Abstract |
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.
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Report
(4 results)
Research Products
(77 results)
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[Presentation] Beyond the Born-Oppenheimer dynamics2009
Author(s)
Osamu Sugino, Hirotoshi Hirai, Chunping Hu, Yoshitaka Tateyama
Organizer
The 12th Asian Workshop on First-Principles Electronic Structure Calculations, Institute of Physics, Chinese Academy of Sciences
Place of Presentation
Beijing (China)(Invited)
Year and Date
2009-10-26
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