Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules

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	Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules
	Lan, Zhenggang 1; Shao, Jiushu 2
刊名	PROGRESS IN CHEMISTRY
	2012-06-24
卷号	24 期号:6 页码:1105-1119
关键词	nonadiabatic dynamics quantum-classical dynamics direct (on-the-fly) dynamics
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.
英文摘要	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	多相催化转化
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	QUANTUM-CLASSICAL DYNAMICS ; EXCITED-STATE DYNAMICS ; BORN-OPPENHEIMER ; ELECTRONIC-TRANSITIONS ; RADIATIONLESS TRANSITIONS ; SEMICLASSICAL SCATTERING ; CONICAL INTERSECTIONS ; SEMIEMPIRICAL METHODS ; PHASE ; DECAY
收录类别	SCI
语种	英语
WOS记录号	WOS:000306379200019
公开日期	2012-11-11
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn:8080/handle/337004/1259]
专题	青岛生物能源与过程研究所_多相催化转化团队
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 2.Beijing Normal Univ, Key Lab Theoret & Computat Photochem, Minist Educ, Coll Chem, Beijing 100875, Peoples R China
推荐引用方式 GB/T 7714	Lan, Zhenggang,Shao, Jiushu. Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules[J]. PROGRESS IN CHEMISTRY,2012,24(6):1105-1119.
APA	Lan, Zhenggang,&Shao, Jiushu.(2012).Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules.PROGRESS IN CHEMISTRY,24(6),1105-1119.
MLA	Lan, Zhenggang,et al."Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules".PROGRESS IN CHEMISTRY 24.6(2012):1105-1119.