AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY
文献类型：期刊论文
| 作者 | Gao, Bin2; Hu, Guanghu3,4; Kuang, Yang5,6; Liu, Xin1,7 |
| 刊名 | SIAM JOURNAL ON SCIENTIFIC COMPUTING
 |
| 出版日期 | 2022 |
| 卷号 | 44期号:3页码:B723-B745 |
| 关键词 | Key words density functional theory all-electron calculations total energy minimization orthogonalization-free scalability |
| ISSN号 | 1064-8275 |
| DOI | 10.1137/20M1355884 |
| 英文摘要 | All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model for-mulations, both the nonlinear eigenvalue problem and the total energy minimization problem pursue orthogonal solutions. Most existing algorithms for solving these two models invoke orthogonalization process either explicitly or implicitly in each iteration. Their efficiency suffers from this process in view of its cubic complexity and low parallel scalability in terms of the number of electrons for large scale systems. To break through this bottleneck, we propose an orthogonalization-free algorithm framework based on the total energy minimization problem. It is shown that the desired orthog-onality can be gradually achieved without invoking orthogonalization in each iteration. Moreover, this framework fully consists of BLAS operations and thus can be naturally parallelized. The global convergence of the proposed algorithm is established. We also present a preconditioning technique which can dramatically accelerate the convergence of the algorithm. The numerical experiments on all-electron calculations show the effectiveness and high scalability of the proposed algorithm. |
| 资助项目 | Fonds de la Recherche Scientifique (FNRS) ; Fonds Wetenschappelijk Onderzoek-Vlaanderen[30468160] ; National Natural Science Foundation of China[12125108] ; National Natural Science Foundation of China[11971466] ; National Natural Science Foundation of China[11991021] ; National Natural Science Foundation of China[11922120] ; National Natural Science Foundation of China[11871489] ; FDCT of Macao SAR[0082/2020/A2] ; University of Macau[MYRG2020-00265-FST] ; University of Macau[MYRG2019-00154-FST] ; Guangdong-Hong Kong-Macao Joint Labora-tory for Data-Driven Fluid Mechanics and Engineering Applications[2020B1212030001] ; Academic Research Fund of the Ministry of Education of Singapore[R-146-000-291-114] ; Key Research Program of Frontier Sciences, Chinese Academy of Sciences[ZDBSLY-7022] |
| WOS研究方向 | Mathematics |
| 语种 | 英语 |
| WOS记录号 | WOS:000875715100010 |
| 出版者 | SIAM PUBLICATIONS |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/60610]  |
| 专题 | 中国科学院数学与系统科学研究院 |
| 通讯作者 | Kuang, Yang |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing, Peoples R China 2.UCLouvain, ICTEAM Inst, Louvain la neuve, Belgium 3.Univ Macau, Dept Math, Macau, Peoples R China 4.Univ Macau, Zhuhai UM Sci & Technol Res Inst, Guangdong Hong Kong Macao Joint Lab Data Driven Fl, Zhuhai, Guangdong, Peoples R China 5.Guangdong Univ Technol, Sch Math & Stat, Guangzhou, Guangdong, Peoples R China 6.Natl Univ Singapore, Dept Math, Singapore, Singapore 7.Chinese Acad Sci, Acad Math & Syst Sci, State Key Lab Sci & Engn Comp, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gao, Bin,Hu, Guanghu,Kuang, Yang,et al. AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY[J]. SIAM JOURNAL ON SCIENTIFIC COMPUTING,2022,44(3):B723-B745. |
| APA | Gao, Bin,Hu, Guanghu,Kuang, Yang,&Liu, Xin.(2022).AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY.SIAM JOURNAL ON SCIENTIFIC COMPUTING,44(3),B723-B745. |
| MLA | Gao, Bin,et al."AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY".SIAM JOURNAL ON SCIENTIFIC COMPUTING 44.3(2022):B723-B745. |
入库方式： OAI收割
来源：数学与系统科学研究院
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