2013 Fiscal Year Final Research Report
Development on the integrated system of quantum multi component molecular theories and its application to protonics and positronics
| Project/Area Number |
23350010
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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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 | Yokohama City University |
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Principal Investigator |
TACHIKAWA Masanori 横浜市立大学, 生命ナノシステム科学研究科, 教授 (00267410)
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| Co-Investigator(Kenkyū-buntansha) |
KITA Yukiumi 横浜市立大学, 生命ナノシステム科学研究科, 助教 (40453047)
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)
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)
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| Project Period (FY) |
2011-04-01 – 2014-03-31
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| Keywords | 量子多成分系分子理論 / プロトニクス / ポジトロニクス / 量子モンテカルロ法 / 経路積分シミュレーション |
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| Research Abstract |
Recently, we have developed some first-principles approaches for multi-component systems including both electrons and nuclei (or positron) quantum-mechanically: Quantum multi-component molecular orbital, density functional theory, quantum Monte Carlo, and ab initio path integral methods. In this project, (1) we have developed the integrated system of quantum multi component molecular theories, that is, (i) development on the theories for more accurate and much larger systems and (ii) implementation for efficient parallel computing. Then, (2) we have applied (i) protonics and (ii) positronics systems.
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