Development of the geminal-based quantum chemical theory and its application to nanomagnetic devices
| Project/Area Number |
22750016
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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 | Waseda University |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2012: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2011: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Keywords | 理論化学 / 量子化学 / ナノ材料 / 電子相関 / 二電子波動関数 / 化学物理 / 計算物理 / 静的電子相関 / 分割統治法 / 抗ウィルス薬 / 励起状態理論 / APSG法 / MP-MCPT法 / 摂動論 / 開殻系 |
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| Research Abstract |
Beyond the current quantum chemical framework that is based on the one-electron wavefunction (orbital), a novel quantum chemical theory that is based on the two-electron wavefunction (geminal) and its computer program have been established. It enabled highly accurate quantum chemical calculations of strongly-correlated systems with few parameters. Furthermore, the divide-and-conquer method, which is a large-scale calculation theory, has been developed to enable highly accurate quantum chemical calculations of real systems.
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Report
(4 results)
Research Products
(90 results)
