Chinese Journal of Computational Physics ›› 2021, Vol. 38 ›› Issue (4): 418-422.DOI: 10.19596/j.cnki.1001-246x.8301

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An Efficient Subspace Hybrid Algorithm Based on Direct Inversion in Iterative Subspace Algorithm

Yonglong DING1(), Linping HU2, Ruiqin ZHANG1,2,3,*()   

  1. 1. Beijing Computational Science Research Center, Beijing 100193, China
    2. Shenzhen JL Computational Science and Applied Research Institute, Shenzhen, Guangdong 518110, China
    3. Department of Physics, City University of Hong Kong, Hong Kong, China
  • Received:2020-11-10 Online:2021-07-25 Published:2021-12-21
  • Contact: Ruiqin ZHANG

Abstract:

A hybrid algorithm based on Direct Inversion in Iterative Subspace (DIIS) algorithm is developed for rapid solution of atomic and molecular Hartree-Fock equations. The improved algorithm uses mixing of subspaces with different sizes to increase the weight of Fock matrix closer to convergence, and the mixed Fock matrix is used as a starting point of new iteration. This algorithm reduces effectively the number of iterations in SCF process. Compared with DIIS algorithm before mixing, it is found that this algorithm is superior to the DIIS algorithm with two different subspaces, and the computational cost is effectively reduced.

Key words: DIIS, SCF, hybrid algorithm, accelerated convergence

CLC Number: