Hartree-Fock energy bands by the orthogonalized-plane-wave method: Lithium hydride results
- 15 September 1979
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 20 (6) , 2366-2372
- https://doi.org/10.1103/physrevb.20.2366
Abstract
The problem of including rigorously the Hartree-Fock exchange potential in the orthogonalized-plane-wave method is considered. Exchange bielectronic integrals are conveniently evaluated analytically by means of the Dawson auxiliary function, upon expansion of Slater-type orbitals into Gaussian-type orbitals. As an example of our procedure, we compute the Hartree-Fock energy bands of solid lithium hydride. The results are compared with earlier calculations and with the energy bands of the other isoelectronic compounds.Keywords
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