标题: Stefan Grimme 今年发表的研究离子液体的文章 [打印本页] 作者Author: captain 时间: 2018-9-6 15:22 标题: Stefan Grimme 今年发表的研究离子液体的文章 Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies
THE JOURNAL OF CHEMICAL PHYSICS 148, 193835 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5013122
里面涉及了各种尺度的计算方法 值得一看！
Coupled cluster calculations
Tight-binding approaches
Static calculations of potential energy curves
The B97-3c composite method
Classical molecular dynamics simulations
Ab initio molecular dynamics simulations
