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A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS
Dai, Xiaoying1,2; Liu, Zhuang1,2; Zhang, Liwei1,2; Zhou, Aihui1,2
2017
Source PublicationSIAM JOURNAL ON SCIENTIFIC COMPUTING
ISSN1064-8275
Volume39Issue:6Pages:A2702-A2740
AbstractIn 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.
Keywordconjugate gradient method density functional theory electronic structure optimization
DOI10.1137/16M1072929
Language英语
Funding ProjectNational 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 Research AreaMathematics
WOS SubjectMathematics, Applied
WOS IDWOS:000418659900024
PublisherSIAM PUBLICATIONS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.amss.ac.cn/handle/2S8OKBNM/27101
Collection计算数学与科学工程计算研究所
Corresponding AuthorDai, Xiaoying
Affiliation1.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
Recommended Citation
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.
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