Ab initio molecular dynamics accurately describing weak interactions
Project/Area Number |
21750025
|
Research Category |
Grant-in-Aid for Young Scientists (B)
|
Allocation Type | Single-year Grants |
Research Field |
Physical chemistry
|
Research Institution | Waseda University |
Principal Investigator |
SATO Takeshi Waseda University, 大学院・工学系研究科, 特任助教 (30507091)
|
Project Period (FY) |
2009 – 2010
|
Project Status |
Completed (Fiscal Year 2010)
|
Budget Amount *help |
¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2010: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2009: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
|
Keywords | 密度汎関数理論 / 分子間力 / 分散力 / 分子間相互作用 / 量子化学 / 分極率 / 局所応答近以 / van der Waals力 / 分子動力学 / 応答関数 / 長距離補正法 |
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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Report
(3 results)
Research Products
(17 results)