A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS

doi:10.1137/16M1072929

	A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS
	Dai, Xiaoying1,2 ; Liu, Zhuang 1,2; Zhang, Liwei 1,2; Zhou, Aihui1,2
	2017
发表期刊	SIAM JOURNAL ON SCIENTIFIC COMPUTING
ISSN	1064-8275
卷号	39 期号:6 页码:A2702-A2740
摘要	In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground state energy of atomic and molecular systems. Under some mild assumptions, we prove that our algorithms converge locally. It is shown by our numerical experiments that the conjugate gradient method is efficient.
关键词	conjugate gradient method density functional theory electronic structure optimization
DOI	10.1137/16M1072929
语种	英语
资助项目	National Science Foundation of China[9133202] ; National Science Foundation of China[11671389] ; Funds for Creative Research Groups of China[11321061] ; Key Research Program of Frontier Sciences of the Chinese Academy of Sciences[QYZDJ-SSW-SYS010]
WOS研究方向	Mathematics
WOS类目	Mathematics, Applied
WOS记录号	WOS:000418659900024
出版者	SIAM PUBLICATIONS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/27101
专题	计算数学与科学工程计算研究所
通讯作者	Dai, Xiaoying
作者单位	1.Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Dai, Xiaoying,Liu, Zhuang,Zhang, Liwei,et al. A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS[J]. SIAM JOURNAL ON SCIENTIFIC COMPUTING,2017,39(6):A2702-A2740.
APA	Dai, Xiaoying,Liu, Zhuang,Zhang, Liwei,&Zhou, Aihui.(2017).A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS.SIAM JOURNAL ON SCIENTIFIC COMPUTING,39(6),A2702-A2740.
MLA	Dai, Xiaoying,et al."A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS".SIAM JOURNAL ON SCIENTIFIC COMPUTING 39.6(2017):A2702-A2740.