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A parallel orbital-updating based plane-wave basis method for electronic structure calculations
Pan, Yan1,2; Dai, Xiaoying1,2; de Gironcoli, Stefano3,4; Gong, Xin-Gao5; Rignanese, Gian-Marco6; Zhou, Aihui1,2
2017-11-01
Source PublicationJOURNAL OF COMPUTATIONAL PHYSICS
ISSN0021-9991
Volume348Pages:482-492
AbstractMotivated 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.
KeywordDensity functional theory Electronic structure Plane-wave Parallel orbital-updating
DOI10.1016/j.jcp.2017.07.033
Language英语
Funding ProjectNational 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 Research AreaComputer Science ; Physics
WOS SubjectComputer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS IDWOS:000410899200023
PublisherACADEMIC PRESS INC ELSEVIER SCIENCE
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Document Type期刊论文
Identifierhttp://ir.amss.ac.cn/handle/2S8OKBNM/26606
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
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
Recommended Citation
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.
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