| Title | Perturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems |
| Publication Type | Journal Article |
| Year of Publication | 2009 |
| Authors | Zhang, YA, Wang*, YA |
| Journal | J. Chem. Phys. |
| Volume | 130 |
| Pagination | 144116 |
| Date Published | Apr |
| Type of Article | Article |
| ISBN Number | 0021-9606 |
| Keywords | AB-INITIO, CRC, density, density functional theory, ELECTRON-GAS, EXTREMAL PROPERTIES, HF calculations, iterative methods, PERTURBATION THEORY, SCF calculations, SOLIDS, total energy |
| Abstract | The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process. |
| URL | <Go to ISI>://000265617200018 |
