2010 Fiscal Year Final Research Report
Ab initio molecular dynamics accurately describing weak interactions
| Project/Area Number |
21750025
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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 |
SATO Takeshi Waseda University, 大学院・工学系研究科, 特任助教 (30507091)
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| Project Period (FY) |
2009 – 2010
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| Keywords | 密度汎関数理論 / 分子間力 / 分散力 |
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| Research Abstract |
Density functional theory (DFT) cannot describe the dispersion interaction. Empirical dispersion corrections are unreliable for newer systems. In this work, we propose a new method to compute the dispersion interaction based on the local response approximation (LRD). Our goal is a method that accurately describes weak interactions with a low computational cost. The LRD method gives dispersion coefficients between atoms in a molecule as a functional of the ground-state electron density. A generalization to the multicenter interactions and the self-consistent field implementation enable accurate quantum chemical calculations of complex molecular assemblies.
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