| 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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| 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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