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．
| Translated title of the contribution | An Efficient Subspace Hybrid Algorithm Based on Direct Inversion in Iterative Subspace Algorithm |
|---|---|
| Original language | Chinese (Simplified) |
| Pages (from-to) | 418-422 |
| Journal | Jisuan Wuli/Chinese Journal of Computational Physics |
| Volume | 38 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Jul 2021 |
Research Keywords
- 迭代子空间
- 自洽场迭代
- 混合算法
- 加速收敛
- DIIS
- SCF
- hybrid algorithm
- accelerated convergence