Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules.

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	Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules.
	Z. Lan; J. Shao
	2012-06
发表期刊	Chem. Prog
卷号	24 期号:1 页码:270-284
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.
学科领域	仿真与模拟
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/1313
专题	蛋白质设计研究组
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.

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