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.
|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|