Development and application of black-box quantum chemical theory for large strongly correlated systems
| Project/Area Number |
25810011
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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 | Hokkaido University |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 理論化学 / 量子化学 / 静的電子相関 / Hartree-Fock-Bogoliubov法 / 分割統治法 / 大規模系計算 / ビラジカル / 有限温度MP2法 / 有限温度MP2 / エネルギー勾配法 / 分子構造最適化 |
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| Outline of Final Research Achievements |
The black-box computational method that enables us to perform quantum chemical calculations of large strongly correlated electronic systems was developed. The divide-and-conquer (DC) method was used to treat large systems, while the Hartree-Fock-Bogoliubov (HFB) method based on the electron-pair wave functions (geminals) was used to consider the strong electron correlation. In particular, we developed the adaptive DC method that controls the energy error introduced by the DC method, the HFB energy gradient method, and the DC-HFB method that combines the DC method and HFB method.
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Report
(4 results)
Research Products
(35 results)
