Development of a new multiscale molecular simulation system considering nuclear quantum fluctuation and its applications
| Project/Area Number |
25870599
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
Computational science
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| Research Institution | Institute of Physical and Chemical Research |
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Principal Investigator |
Kawashima Yukio 国立研究開発法人理化学研究所, 計算科学研究機構, 研究員 (90452739)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | 理論化学 / 量子化学 / 計算化学 / 電子状態計算 / 分子シミュレーション / 核の量子揺らぎ / 水素結合 / 経路積分分子動力学 / 電子状態 / 密度汎関数法 |
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| Outline of Final Research Achievements |
In this research project, a new multiscale molecular simulation system considering nuclear quantum fluctuation for large-scale hydrogen bond molecular systems is developed. The new program realizes both equilibrium and nonequilibrium simulations considering the nuclear quantum fluctuation, employing a multiscale method treating the important moieties in the molecular system quantum mechanically, and the other moieties classically. The software is further improved to execute efficient molecular simulations. The new simulation system is applied to various hydrogen bond systems to execute simulations treating the nuclear quantum fluctuation. The effect of the nuclear quantum fluctuation on the hydrogen bond and the entire molecular structure is elucidated.
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Report
(4 results)
Research Products
(36 results)
