| Project/Area Number |
26620013
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Yokohama City University |
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Principal Investigator |
Tachikawa Masanori 横浜市立大学, 大学院生命ナノシステム科学研究科, 教授 (00267410)
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| Co-Investigator(Kenkyū-buntansha) |
NAGASSHIMA UMPEI 独立行政法人産業技術総合研究所, ナノシステム研究部門, 総括研究主幹 (90164417)
UDAGAWA TARO 岐阜大学, 工学部, 助教 (70509356)
SHIGA MOTOYUKI 日本原子力研究開発機構, システム計算科学センター, 研究員 (40370407)
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| Co-Investigator(Renkei-kenkyūsha) |
KITA YUKIUMI 横浜市立大学, 生命ナノシステム科学研究科, 助教 (40453047)
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2014: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | 水素結合型強誘電体 / 量子多成分系分子理論 / H/D同位体効果 / 四角酸 / 経路積分法 / 多成分系分子理論 |
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| Outline of Final Research Achievements |
Recently, we have developed some first-principles approaches for quantum multi-component systems including both electrons and nuclei quantum-mechanically: Multi-component molecular orbital (MC_MO), density functional theory (MC_DFT), quantum Monte Carlo (MC_QMC), and ab initio path integral molecular dynamics (PIMD) methods. In our research project, we have improved our quantum multi-component molecular simulation methods for the efficient sampling with parallel computing and have extended our method to much larger systems. We have applied our methods, especially path integral molecular dynamics method, to hydrogen-bonded ferroelectric systems such as squaric acid. We have analyzed nuclear quantum fluctuation, effective potential change, and geometrical H/D isotope effect.
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