Orbital-Free Density Functional Theory for Molecular Structure Calculations

	Orbital-Free Density Functional Theory for Molecular Structure Calculations
	Chen, Huajie 1,2; Zhou, Aihui1
	2008-02-01
发表期刊	NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS
ISSN	1004-8979
卷号	1 期号:1 页码:1-28
摘要	We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.
关键词	Density functional theory molecular structure numerical discretization orbital-free
语种	英语
资助项目	National Science Foundation of China[10425105] ; National Basic Research Program[2005CB321704]
WOS研究方向	Mathematics
WOS类目	Mathematics, Applied ; Mathematics
WOS记录号	WOS:000207471200001
出版者	GLOBAL SCIENCE PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/6627
专题	计算数学与科学工程计算研究所
通讯作者	Zhou, Aihui
作者单位	1.Chinese Acad Sci, Acad Math & Syst Sci, LSEC, Inst Computat Math & Sci Engn Comp, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Chen, Huajie,Zhou, Aihui. Orbital-Free Density Functional Theory for Molecular Structure Calculations[J]. NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS,2008,1(1):1-28.
APA	Chen, Huajie,&Zhou, Aihui.(2008).Orbital-Free Density Functional Theory for Molecular Structure Calculations.NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS,1(1),1-28.
MLA	Chen, Huajie,et al."Orbital-Free Density Functional Theory for Molecular Structure Calculations".NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS 1.1(2008):1-28.