| Project/Area Number |
15K13632
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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 | Quantum Chemistry Research Institute |
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Principal Investigator |
Nakashima Hiroyuki 特定非営利活動法人量子化学研究協会, 研究所, 部門長 (80447911)
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| Project Period (FY) |
2015-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2016: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2015: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | ディラック方程式 / シュレーディンガー方程式 / 自由完員関数法 / 逆ハミルトニアン法 / 複素座標変換法 |
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| Outline of Final Research Achievements |
The Dirac equation is a relativistic quantum-mechanical fundamental equation. It is realistically important to establish a theory and computational scheme for solving this equation exactly. In the present study, we extended the free complement method, which was proposed for solving the nonrelativistic Schroedinger equation, to solving the relativistic Dirac equation. We also developed the theory combining the inverse Hamiltonian method and complex coordinate rotation method to obtain the solutions accurately and stably. For extending the present method to many electron systems, we first developed the computational algorithm of solving the nonrelativistic Schroedinger equations of many electron systems and constructed a computational framework for applying the free complement relativistic calculations to general molecules.
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