A parallel orbital-updating based plane-wave basis method for electronic structure calculations
文献类型：期刊论文
| 作者 | Pan, Yan1,2; Dai, Xiaoying1,2 ; de Gironcoli, Stefano3,4; Gong, Xin-Gao5; Rignanese, Gian-Marco6; Zhou, Aihui1,2
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| 刊名 | JOURNAL OF COMPUTATIONAL PHYSICS
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| 出版日期 | 2017-11-01 |
| 卷号 | 348页码:482-492 |
| 关键词 | Density functional theory Electronic structure Plane-wave Parallel orbital-updating |
| ISSN号 | 0021-9991 |
| DOI | 10.1016/j.jcp.2017.07.033 |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000410899200023 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/26605]  |
| 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. |
入库方式： OAI收割
来源：数学与系统科学研究院
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