KMS Of Academy of mathematics and systems sciences, CAS
| A parallel orbital-updating based optimization method for electronic structure calculations | |
| Dai, Xiaoying1,2; Liu, Zhuang3; Zhang, Xin4; Zhou, Aihui1,2 | |
| 2021-11-15 | |
| Source Publication | JOURNAL OF COMPUTATIONAL PHYSICS
 |
| ISSN | 0021-9991 |
| Volume | 445Pages:17 |
| Abstract | 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. |
| Keyword | Density functional theory Electronic structure calculations Kohn-Sham energy functional minimization problem Parallel orbital-updating Optimization method |
| DOI | 10.1016/j.jcp.2021.110622 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Computer Science ; Physics |
| WOS Subject | Computer Science, Interdisciplinary Applications ; Physics, Mathematical |
| WOS ID | WOS:000696503300011 |
| Publisher | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.amss.ac.cn/handle/2S8OKBNM/59333 |
| Collection | 中国科学院数学与系统科学研究院 |
| Corresponding Author | Dai, Xiaoying |
| Affiliation | 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 |
| Recommended Citation 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. |
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