2012 Fiscal Year Final Research Report
Development of new quantum chemistry with numerical integrals for super-accurate and parallel efficiency
| Project/Area Number |
23655019
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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, 生命ナノシステム科学研究科, 教授 (00267410)
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| Project Period (FY) |
2011 – 2012
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| Keywords | 量子モンテカルロ法 / 経路積分法 / 並列アルゴリズム / 陽電子化合物 / 分子振動解析 |
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| Research Abstract |
Recently, we have developed some first-principles approaches for multi-component systems including both electrons and nuclei (positron) quantum-mechanically. In this project, we have developed more accurate methods and implemented for parallel efficiency, and applied to positronic compound and molecular vibrational frequencies.
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