2012 Fiscal Year Final Research Report
Numerical Study on Interaction Integral for Improvement of QMD
| Project/Area Number |
23656139
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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 |
Fluid engineering
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| Research Institution | Osaka University |
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Principal Investigator |
DOI Kentaro 大阪大学, 大学院・基礎工学研究科, 准教授 (20378798)
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| Co-Investigator(Kenkyū-buntansha) |
KAWANO Satoyuki 大阪大学, 大学院・基礎工学研究科, 教授 (00250837)
SHINTAKU Hirofumi 大阪大学, 大学院・基礎工学研究科, 助教 (80448050)
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| Project Period (FY) |
2011 – 2012
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| Keywords | 分子流体力学 / 量子分子動力学 / 数値積分法 / 原子・分子物理 |
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| Research Abstract |
We propose an effective method of molecular dynamics (MD) simulations forchemical reaction systems in which charge transfer plays an important role. Improvement of an efficiency of electronic structure computations is a key issue to teat both atomic and electron motions by using quantum molecular dynamics (QMD) simulations. Here, we focus only on electrons strongly contribute to reaction processes and execute quantum mechanical computations for the electronsfollowing atomic motions. As a result, an effective technique in QMD method, which can treat electron dynamics in non-equilibrium and unsteady conditions, has been developed.
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