Orbital Dependent Exchange-Only Methods for Periodic Systems
摘要
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.
引用
@article{arxiv.cond-mat/9907274,
title = {Orbital Dependent Exchange-Only Methods for Periodic Systems},
author = {P. S"ule and S. Kurth and V. Van Doren},
journal= {arXiv preprint arXiv:cond-mat/9907274},
year = {2007}
}
备注
11 pages, 2 figures. Phys. Rev. B60, 1999, in press