Orbital Dependent Exchange-Only Methods for Periodic Systems
| dc.creator | S"ule, P. | |
| dc.creator | Kurth, S. | |
| dc.creator | Van Doren, V. | |
| dc.date | 1999-07-19 | |
| dc.date.accessioned | 2026-07-07T03:13:56Z | |
| dc.date.available | 2026-07-07T03:13:56Z | |
| dc.description | Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham type calculations have been carried out for polyethylene in order to make valuable comparison of these potentials with each other as well as with Hartree-Fock and exchange-only LDA methods. The Kohn-Sham band gap obtained with the optimized effective potetial method is corrected with the exchange contribution to the derivative discontinuity of the exchange-correlation potential. The corrected band gap obtained with the Slater's exchange potential is 9.7 eV close to the experiment. | |
| dc.description | 11 pages, 2 figures. Phys. Rev. B60, 1999, in press | |
| dc.identifier | https://arxiv.org/abs/cond-mat/9907274 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/9907274 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/29495 | |
| dc.subject | Condensed Matter | |
| dc.title | Orbital Dependent Exchange-Only Methods for Periodic Systems | |
| dc.type | text |