Development of a high accuracy electronic structure theory : Quantum Monte Carlo method using electronic configurations
| Project/Area Number |
21750027
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
OHTSUKA Yuhki Institute for Molecular Science, 理論・計算分子科学研究領域, 助教 (70397587)
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| Project Period (FY) |
2009 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2009: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 理論化学 / 量子モンテカルロ法 / 電子状態理論 / Full-CI / 試行波動関数 |
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| Research Abstract |
The quantum Monte Carlo (QMC) method is the method to solve the Schrodinger equation by using random numbers. In this study, we developed a new QMC method in which electrons are treated as electronic configurations instead of particles. A merit of this method is that we can avoid the trial wave function dependence that is an important problem of the QMC method. We wrote a parallel program of this new method. The exact solutions were obtained in test calculations.
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Report
(3 results)
Research Products
(11 results)
