First principle simulation of intermolecular interaction in complex systems
Project/Area Number |
23750007
|
Research Category |
Grant-in-Aid for Young Scientists (B)
|
Allocation Type | Multi-year Fund |
Research Field |
Physical chemistry
|
Research Institution | The University of Tokyo |
Principal Investigator |
SATO Takeshi 東京大学, 工学(系)研究科(研究院), 助教 (30507091)
|
Project Period (FY) |
2011 – 2013
|
Project Status |
Completed (Fiscal Year 2013)
|
Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
|
Keywords | 分子間相互作用 / 密度汎関数理論 / 分子間力 / テラヘルツスペクトル |
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.
|
Report
(4 results)
Research Products
(23 results)