物理学进展Issue(5)：203-225,23.
非绝热电子-离子耦合动力学进展
Progress in nonadiabatic coupled electon-ion dynamics
摘要
Abstract
The application of Born-Oppenheimer approximation has received a great success, however it fails to treat dynamical process involving nonadiabatic transition. Therefore, the description of ionic motion coupled with electrons must be taken into account. The nonadiabatic process is extremely common in the field of photophysics, photochemistry, strong-field physics and ion col-lisions. Electron excitation is essential in nonadiabatic process, which is closely connected with ground state and excited state. Basically full quantum mechanical methods can deal with nonadi-abatic electron-ion coupling without making any approximations, but it is presently restricted to small systems consisting of two or three atoms. The computational cost increases exponentially with increasing the number of atom when to exactly solve quantum mechanics equations, which is far too difficult to treat nonadiabatic process in atomic system. Over recent decades, several groups have developed many different methods to study the nonadiabatic process. This work mainly introduces the nonadiabatic mixed quantum-classical method, where nuclei are treated with classical limit, and electrons are described by quantum theory. Mixed quantum-classical method includes Ehrenfest method, Surface hopping method, Hybrid method (combined merits of Ehrenfest method with Surface hopping method), and Liouville method based on Wigner trans-form. However, when the quantum effects of nuclei are remarkable, nonadiabatic dynamics must resort to other more rigorous method, such as ab initio multiple spawning. This article briefly and clearly introduces relevant concepts, numerical implementation, recent progress and its pros and cons.关键词
非绝热耦合/混合量子-经典方法/分子动力学/激发态Key words
Nonadiabatic/Coupling mixed quantum-classical method/Molecular dynamics/Excited state分类
数理科学引用本文复制引用
万世正,王菁,高聪章,张丰收..非绝热电子-离子耦合动力学进展[J].物理学进展,2014,(5):203-225,23.基金项目
感谢国家自然科学基金资助项目(11025524,11161130520)，国家重点基础研究发展计划项目（973计划）(2010CB832903)和欧洲委员会第七框架计划(FP7-PEOPLE-2010-IRSES,269131)项目支持。 （11025524,11161130520）
