Time-dependent four-component relativistic density-functional theory for   excitation energies. II. The exchange-correlation kernel

doi:10.1063/1.1940609

CORC > 北京大学 > 化学与分子工程学院

	Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel
	Gao, J ; Zou, WL ; Liu, WJ ; Xiao, YL ; Peng, DL ; Song, B ; Liu, CB
刊名	journal of chemical physics
	2005
关键词	WAVE-FUNCTIONS GOLD HYDRIDE ABSORPTION-SPECTRA PROGRAM PACKAGE EXCITED-STATES ULTRA-VIOLET ELECTRON-GAS APPROXIMATION SYSTEMS AUH
DOI	10.1063/1.1940609
英文摘要	We extend our previous formulation of time-dependent four-component relativistic density-functional theory [J. Gao, W. Liu, B. Song, and C. Liu, J. Chem. Phys. 121, 6658 (2004)] by using a noncollinear form for the exchange-correlation kernel. The new formalism can deal with excited states involving moment (spin)-flipped configurations which are otherwise not accessible with ordinary exchange-correlation functionals. As a first application, the global potential-energy curves of 16 low-lying omega omega-coupled electronic states of the AuH molecule have been investigated. The derived spectroscopic parameters, including the adiabatic and vertical excitation energies, equilibrium bond lengths, harmonic and anharmonic vibrational constants, fundamental frequencies, and dissociation energies, are grossly in good agreement with those of ab initio multireference second-order perturbation theory and the available experimental data. (C) 2005 American Institute of Physics.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000231168700010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 43; ARTICLE; 5; 123
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/253164]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Gao, J,Zou, WL,Liu, WJ,et al. Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel[J]. journal of chemical physics,2005.
APA	Gao, J.,Zou, WL.,Liu, WJ.,Xiao, YL.,Peng, DL.,...&Liu, CB.(2005).Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel.journal of chemical physics.
MLA	Gao, J,et al."Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel".journal of chemical physics (2005).