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

[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.

[发布日期] 2021-11-15

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