Title
Orbital dependent exchange-only methods for periodic systems Orbital dependent exchange-only methods for periodic systems
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
60(1999) :8 , p. 5429-5439
ISSN
1098-0121
1550-235X
ISI
000082478600051
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behavior. We present the application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham type periodic 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 (X alpha) methods. The difference between total energies and highest occupied orbital energies obtained with Hartree-Fock methods and with localized exchange potentials is larger for this polymer than for atoms or molecules. Various properties of the band structure are also calculated. The band gap strongly depends on the basis set. The larger basis set makes the Kohn-Sham eigenvalue gap too low at about 4.4 eV while the minimal basis set results in value close to the experimental gap (similar to 8.8 eV). For the total energy and the exchange energy, the various orbital-dependent exchange-only and Hartree-Fock results differ only slightly, but for the highest occupied orbital energy the difference is mon pronounced. The Kohn-Sham band gap obtained with the optimized effective potential 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. [S0163-1829(99)07731-0].
Full text (open access)
https://repository.uantwerpen.be/docman/irua/2d70fb/4252.pdf
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