| Project/Area Number |
16K17864
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Quantum Chemistry Research Institute |
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Principal Investigator |
Kurokawa Yusaku 特定非営利活動法人量子化学研究協会, 研究所, 研究員 (30590731)
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| Project Period (FY) |
2016-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2017: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2016: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | シュレーディンガー方程式 / 自由完員関数法 / サンプリング法 / Harmonium / Free Complement法 / シュレーディンガー解 / 積分法 / 量子化学 |
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| Outline of Final Research Achievements |
Solving the Schroedinger Equation is one of the main theme in quantum chemistry because chemical phenomena is described by the equation. The Free Complement method has been proposed to solve it exactly. In this study, we developed the FC-variational(integral) method and FC-LSE(sampling) method. By applying the FC-variational(integral) method, we have obtained accurate potential curves of diatomic molecules in the ground and excited states. By using the FC-LSE(sampling) method, we have obtained very accurate solution (to the 5th digit in energy) of the three-electron Harmonium atom.
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