A parallel orbital-updating based optimization method for electronic structure calculations

JOURNAL OF COMPUTATIONAL PHYSICS

卷:445

Article

Dai, Xiaoying^1,2  Liu, Zhuang³  Zhang, Xin⁴  Zhou, Aihui^1,2 

[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

关键词: Density functional theory;    Electronic structure calculations;    Kohn-Sham energy functional minimization problem;    Parallel orbital-updating;    Optimization method;   

DOI  :  10.1016/j.jcp.2021.110622

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

Free