Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules.

CORC > 青岛生物能源与过程研究所 > 中国科学院青岛生物能源与过程研究所 > 仿真模拟团队

	Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules.
	Z. Lan ; J. Shao
刊名	Chem. Prog
	2012-06
卷号	24 期号:1 页码:270-284
中文摘要	Abstract: Nonadiabatic dynamics is ubiquitous in photo-physical and photo-chemical processes. The description of nonadiabatic transitions requires the treatment of coupled electron-nuclei motions. Exact quantum dynamical calculations, due to the insurmountable computational scaling with the size of the system, are only applicable to small molecular systems. In recent years, several approximat methods based on the quantum-classical dynamics were proposed to describe the nonadiabatic dynamics of polyatomic molecular systems. This article provides a concise review of different versions of quantum-classical dynamics approaches including the classical Ehrenfest method, the surface-hopping technique, and the mixed-quantum-classical dynamics in terms of the Winger representation. The pros and cons of the on-the-fly numerical implementation of these schemes combining the ab initio electronic structure calculations are discussed and perspectives on further development of quantum-classical treatment of nonadiabatic dynamics are given.
学科主题	仿真与模拟
收录类别	SCI
语种	英语
公开日期	2012-11-12
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn:8080/handle/337004/1313]
专题	青岛生物能源与过程研究所_仿真模拟团队
推荐引用方式 GB/T 7714	Z. Lan,J. Shao. Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules.[J]. Chem. Prog,2012,24(1):270-284.
APA	Z. Lan,&J. Shao.(2012).Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules..Chem. Prog,24(1),270-284.
MLA	Z. Lan,et al."Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules.".Chem. Prog 24.1(2012):270-284.