Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution
The self-consistent field (SCF) procedure is the standard technique for solving the Hartree-Fock and Kohn-Sham density functional theory calculations, while convergence is not theoretically guaranteed. Direct minimization methods, such as the augmented Lagrangian method (ALM) and second-order SCF (S...
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| Published in: | The Journal of chemical physics Vol. 162; no. 1 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
07.01.2025
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| ISSN: | 1089-7690, 1089-7690 |
| Online Access: | Get more information |
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