First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

doi:10.1063/1.4903986

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	First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
	Li, Zhendong ; Suo, Bingbing ; Liu, Wenjian 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014-12-28
卷号	141 期号:24
ISSN号	0021-9606
DOI	10.1063/1.4903986
英文摘要	The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects. (c) 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000347165600010
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/53197]
专题	中国科学院化学研究所
通讯作者	Liu, Wenjian
作者单位	1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing Natl Lab Mol Sci,Inst Theoret & Computat, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Li, Zhendong,Suo, Bingbing,Liu, Wenjian. First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(24).
APA	Li, Zhendong,Suo, Bingbing,&Liu, Wenjian.(2014).First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels.JOURNAL OF CHEMICAL PHYSICS,141(24).
MLA	Li, Zhendong,et al."First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels".JOURNAL OF CHEMICAL PHYSICS 141.24(2014).