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.

Publication:

-    Journal of Computational Physics, 445, (2021)

Authors:

-    Xiaoying Dai (LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, AMSS, Chinese Academy of Sciences)

-    Zhuang Liu (National Supercomputing Center in Wuxi)

-    Xin Zhang (School of Economic Mathematics, Southwestern University of Finance and Economics)

-    Aihui Zhou (LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, AMSS, Chinese Academy of Sciences)