Spin-adapted open-shell time-dependent density functional theory. II.   Theory and pilot application

doi:10.1063/1.3573374

CORC > 北京大学 > 化学与分子工程学院

	Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
	Li, Zhendong ; Liu, Wenjian ; Zhang, Yong ; Suo, Bingbing
刊名	journal of chemical physics
	2011
关键词	EXCHANGE-CORRELATION POTENTIALS HYDROCARBON RADICAL CATIONS TAMM-DANCOFF APPROXIMATION QUASI-RELATIVISTIC THEORY THEORY LINEAR-RESPONSE EXCITATION-ENERGIES MOLECULAR CALCULATIONS COUPLING-CONSTANTS PROGRAM PACKAGE STATES
DOI	10.1063/1.3573374
英文摘要	The excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet-and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N-2(+)) and naphthalene (C10H8+) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3573374]; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 21; ARTICLE; 13; 134101; 134
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/194003]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Li, Zhendong,Liu, Wenjian,Zhang, Yong,et al. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application[J]. journal of chemical physics,2011.
APA	Li, Zhendong,Liu, Wenjian,Zhang, Yong,&Suo, Bingbing.(2011).Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.journal of chemical physics.
MLA	Li, Zhendong,et al."Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application".journal of chemical physics (2011).