Dis-adiabatic dispersion in molecular dynamics

被引：2
|
作者：
Sun, Xin [1 ,2 ]
机构：
[1] Fudan Univ, Dept Phys, State Key Lab Surface Phys, Shanghai 200433, Peoples R China
[2] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China
来源：
CHEMICAL PHYSICS | 2021年 / 543卷
关键词：
Molecular dynamics; Adiabatic approximation; Instantaneous eigen-state; Fibre bundle; Dispersion;
D O I：
10.1016/j.chemphys.2020.111089
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In molecular dynamics, "adiabatic approximation" assumes that, when nuclei are moving, electrons always stay in the same instantaneous eigen-state, it loses the dispersion of electronic state caused by nuclear motion. By dispelling adiabatic approximation, this paper proposes an analytic approach to get "dis-adiabatic dispersion", which is a non-adiabatic effect, and it can improve quantitative calculation in molecular dynamics. In mathematics, this approach demonstrates an application of fibre bundle in chemical physics.
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收藏
页数：4
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