A parallel orbital-updating based optimization method for electronic structure calculations

doi:10.1016/j.jcp.2021.110622

CSpace

	A parallel orbital-updating based optimization method for electronic structure calculations
	Dai, Xiaoying 1,2; Liu, Zhuang 3; Zhang, Xin 4; Zhou, Aihui 1,2
	2021-11-15
发表期刊	JOURNAL OF COMPUTATIONAL PHYSICS
ISSN	0021-9991
卷号	445 页码:17
摘要	In this paper, we propose a parallel orbital-updating based optimization method for electronic structure calculations. With our method, the solution of the minimization problem for the Kohn-Sham energy functional with respect to N orbitals is replaced by the solution of N independent minimization problems for the energy functional with respect to one orbital and the orthogonalization of the N updated orbitals. This new method allows a two-level parallelization. This feature makes our approach has a great advantage in large scale parallel computing. The numerical experiments show that our new method is reliable and efficient. Hence, our new method has a great potential for large scale electronic structure calculations on modern supercomputers. (C) 2021 Elsevier Inc. All rights reserved.
关键词	Density functional theory Electronic structure calculations Kohn-Sham energy functional minimization problem Parallel orbital-updating Optimization method
DOI	10.1016/j.jcp.2021.110622
收录类别	SCI
语种	英语
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000696503300011
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/59333
专题	中国科学院数学与系统科学研究院
通讯作者	Dai, Xiaoying
作者单位	1.Acad Math & Syst Sci Chinese Acad 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 3.Natl Supercomp Ctr Wuxi, Wuxi 214000, Jiangsu, Peoples R China 4.Southwestern Univ Finance & Econ, Sch Econ Math, Chengdu 611130, Peoples R China
推荐引用方式 GB/T 7714	Dai, Xiaoying,Liu, Zhuang,Zhang, Xin,et al. A parallel orbital-updating based optimization method for electronic structure calculations[J]. JOURNAL OF COMPUTATIONAL PHYSICS,2021,445:17.
APA	Dai, Xiaoying,Liu, Zhuang,Zhang, Xin,&Zhou, Aihui.(2021).A parallel orbital-updating based optimization method for electronic structure calculations.JOURNAL OF COMPUTATIONAL PHYSICS,445,17.
MLA	Dai, Xiaoying,et al."A parallel orbital-updating based optimization method for electronic structure calculations".JOURNAL OF COMPUTATIONAL PHYSICS 445(2021):17.