2011 Fiscal Year Final Research Report
The development of ab initio molecular-dynamics method including electron-correlation and environment effects
| Project/Area Number |
21750016
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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 | Gifu University |
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Principal Investigator |
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| Project Period (FY) |
2009 – 2011
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| Keywords | 電子相関法 / 励起状態 / 分子動力学法 / 時間依存密度汎関数法 / 非断熱結合ベクトル / 応答量 |
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| Research Abstract |
In this study, we have developed methods to explore excited state dynamics. A direct ab initio molecular dynamics method for spin-orbit-coupled excited states has been developed. Then the performance of single-reference theoretical methods has been assessed for predicting excitation energies in dimer molecules. Also a symbolic algebra system which largely automating implementing processes of the higher-order functional derivatives of an exchange correlation functional has been developed for the calculation of higher-order response properties.
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