EnglishThe 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.
| Autori: | |
| Autori: | GROSSO G; PASTORI PARRAVICINI G |
| Titolo: | HARTREE-FOCK ENERGY-BANDS BY THE ORTHOGONALIZED-PLANE-WAVE METHOD - LITHIUM HYDRIDE RESULTS |
| Anno del prodotto: | 1979 |
| Digital Object Identifier (DOI): | 10.1103/PhysRevB.20.2366 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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