Time-dependent four-component relativistic density functional theory for   excitation energies

doi:10.1063/1.1788655

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
	Gao, J ; Liu, WJ ; Song, B ; Liu, CB
刊名	journal of chemical physics
	2004
关键词	INHOMOGENEOUS ELECTRON-GAS LINEAR-RESPONSE THEORY LOCAL-DENSITY DYNAMIC POLARIZABILITIES ADIABATIC APPROXIMATION POLYATOMIC-MOLECULES OPTICAL-RESPONSE PROGRAM PACKAGE EXCITED-STATES ALL-ELECTRON
DOI	10.1063/1.1788655
英文摘要	Time-dependent four-component relativistic density functional theory within the linear response regime is developed for calculating excitation energies of heavy element containing systems. Since spin is no longer a good quantum number in this context, we resort to time-reversal adapted Kramers basis when deriving the coupled Dirac-Kohn-Sham equation. The particular implementation of the formalism into the Beijing density functional program package utilizes the multipolar expansion of the induced density to facilitate the construction of the induced Coulomb potential. As the first application, pilot calculations on the valence excitation energies and fine structures of the rare gas (Ne to Rn) and Group 12 (Zn to Hg) atoms are reported. To the best of our knowledge, it is the first time to be able to account for spin-orbit coupling within time-dependent density functional theory for excitation energies. (C) 2004 American Institute of Physics.; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 50; ARTICLE; 14; 6658-6666; 121
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150271]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Gao, J,Liu, WJ,Song, B,et al. Time-dependent four-component relativistic density functional theory for excitation energies[J]. journal of chemical physics,2004.
APA	Gao, J,Liu, WJ,Song, B,&Liu, CB.(2004).Time-dependent four-component relativistic density functional theory for excitation energies.journal of chemical physics.
MLA	Gao, J,et al."Time-dependent four-component relativistic density functional theory for excitation energies".journal of chemical physics (2004).