A parallel orbital-updating based plane-wave basis method for electronic structure calculations

doi:10.1016/j.jcp.2017.07.033

	A parallel orbital-updating based plane-wave basis method for electronic structure calculations
	Pan, Yan 1,2; Dai, Xiaoying1,2 ; de Gironcoli, Stefano 3,4; Gong, Xin-Gao 5; Rignanese, Gian-Marco 6; Zhou, Aihui1,2
	2017-11-01
发表期刊	JOURNAL OF COMPUTATIONAL PHYSICS
ISSN	0021-9991
卷号	348 页码:482-492
摘要	Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers. (C) 2017 Elsevier Inc. All rights reserved.
关键词	Density functional theory Electronic structure Plane-wave Parallel orbital-updating
DOI	10.1016/j.jcp.2017.07.033
语种	英语
资助项目	National Science Foundation of China[9133202] ; National Science Foundation of China[11434004] ; National Science Foundation of China[11671389] ; Funds for Creative Research Groups of China[11321061] ; Key Research Program of Frontier Sciences ; National Center for Mathematics and Interdisciplinary Sciences of the Chinese Academy of Sciences ; Fonds de la Recherche Scientifique (F.R.S. - FNRS), Belgium ; European Union's Horizon research and innovation program[676531]
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000410899200023
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/26606
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 3.SISSA, Via Bononea 265, I-34146 Trieste, Italy 4.CNR IOM DEMOCRITOS Simulat Ctr, Via Bononea 265, I-34146 Trieste, Italy 5.Fudan Univ, Dept Phys, Key Lab Computat Phys Sci, Shanghai 200433, Peoples R China 6.Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN NAPS, Louvain, Belgium
推荐引用方式 GB/T 7714	Pan, Yan,Dai, Xiaoying,de Gironcoli, Stefano,et al. A parallel orbital-updating based plane-wave basis method for electronic structure calculations[J]. JOURNAL OF COMPUTATIONAL PHYSICS,2017,348:482-492.
APA	Pan, Yan,Dai, Xiaoying,de Gironcoli, Stefano,Gong, Xin-Gao,Rignanese, Gian-Marco,&Zhou, Aihui.(2017).A parallel orbital-updating based plane-wave basis method for electronic structure calculations.JOURNAL OF COMPUTATIONAL PHYSICS,348,482-492.
MLA	Pan, Yan,et al."A parallel orbital-updating based plane-wave basis method for electronic structure calculations".JOURNAL OF COMPUTATIONAL PHYSICS 348(2017):482-492.