Theory and simulation of quantum transfer processes in molecular many-body systems
| Project/Area Number |
22550012
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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 |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
ANDO Koji 京都大学, 理学(系)研究科(研究院), 准教授 (90281641)
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| Project Period (FY) |
2010-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2011: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Keywords | 電子移動 / プロトン移動 / 量子動力学 / 電子状態 / 分子シミュレーション |
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| Research Abstract |
Basic theory and computer simulation method for describing quantum transfer processes such as electron, proton, and excitation energy transfers in condensed matters including solution phases, molecular solids, and biological proteins. Application studies have been done on quantum Monte Carlo simulation of collective dielectric phase transitions in proton transferring molecular crystals, quantum wave packet simulation of hydrogen-bond exchange dynamics in water, long-distance electron transfer pathway analysis in proteins, and electron wave packet simulation of chemical bonding.
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Report
(5 results)
Research Products
(84 results)
