AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY

doi:10.1137/20M1355884

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	AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY
	Gao, Bin 1; Hu, Guanghu 2,3; Kuang, Yang 4,5; Liu, Xin 6,7
	2022
发表期刊	SIAM JOURNAL ON SCIENTIFIC COMPUTING
ISSN	1064-8275
卷号	44 期号:3 页码:B723-B745
摘要	All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model for-mulations, both the nonlinear eigenvalue problem and the total energy minimization problem pursue orthogonal solutions. Most existing algorithms for solving these two models invoke orthogonalization process either explicitly or implicitly in each iteration. Their efficiency suffers from this process in view of its cubic complexity and low parallel scalability in terms of the number of electrons for large scale systems. To break through this bottleneck, we propose an orthogonalization-free algorithm framework based on the total energy minimization problem. It is shown that the desired orthog-onality can be gradually achieved without invoking orthogonalization in each iteration. Moreover, this framework fully consists of BLAS operations and thus can be naturally parallelized. The global convergence of the proposed algorithm is established. We also present a preconditioning technique which can dramatically accelerate the convergence of the algorithm. The numerical experiments on all-electron calculations show the effectiveness and high scalability of the proposed algorithm.
关键词	Key words density functional theory all-electron calculations total energy minimization orthogonalization-free scalability
DOI	10.1137/20M1355884
收录类别	SCI
语种	英语
资助项目	Fonds de la Recherche Scientifique (FNRS) ; Fonds Wetenschappelijk Onderzoek-Vlaanderen[30468160] ; National Natural Science Foundation of China[12125108] ; National Natural Science Foundation of China[11971466] ; National Natural Science Foundation of China[11991021] ; National Natural Science Foundation of China[11922120] ; National Natural Science Foundation of China[11871489] ; FDCT of Macao SAR[0082/2020/A2] ; University of Macau[MYRG2020-00265-FST] ; University of Macau[MYRG2019-00154-FST] ; Guangdong-Hong Kong-Macao Joint Labora-tory for Data-Driven Fluid Mechanics and Engineering Applications[2020B1212030001] ; Academic Research Fund of the Ministry of Education of Singapore[R-146-000-291-114] ; Key Research Program of Frontier Sciences, Chinese Academy of Sciences[ZDBSLY-7022]
WOS研究方向	Mathematics
WOS类目	Mathematics, Applied
WOS记录号	WOS:000875715100010
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/60611
专题	中国科学院数学与系统科学研究院
通讯作者	Kuang, Yang
作者单位	1.UCLouvain, ICTEAM Inst, Louvain la neuve, Belgium 2.Univ Macau, Dept Math, Macau, Peoples R China 3.Univ Macau, Zhuhai UM Sci & Technol Res Inst, Guangdong Hong Kong Macao Joint Lab Data Driven Fl, Zhuhai, Guangdong, Peoples R China 4.Guangdong Univ Technol, Sch Math & Stat, Guangzhou, Guangdong, Peoples R China 5.Natl Univ Singapore, Dept Math, Singapore, Singapore 6.Chinese Acad Sci, Acad Math & Syst Sci, State Key Lab Sci & Engn Comp, Beijing, Peoples R China 7.Univ Chinese Acad Sci, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Gao, Bin,Hu, Guanghu,Kuang, Yang,et al. AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY[J]. SIAM JOURNAL ON SCIENTIFIC COMPUTING,2022,44(3):B723-B745.
APA	Gao, Bin,Hu, Guanghu,Kuang, Yang,&Liu, Xin.(2022).AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY.SIAM JOURNAL ON SCIENTIFIC COMPUTING,44(3),B723-B745.
MLA	Gao, Bin,et al."AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY".SIAM JOURNAL ON SCIENTIFIC COMPUTING 44.3(2022):B723-B745.