We examine the reliability of first-principles electronic calculations performed with the orthogonalized-plane-wave method and the Gaussian representation of occupied orbitals. A good feature of such a procedure is that the exchange potential in its nonlocal form can be included rigorously and the matrix elements are still in analytic form. As a specific application, we consider the case of argon, and we compare our results with previous calculations.
|Autori:||BARONI S; GROSSO G; PASTORI PARRAVICINI G|
|Titolo:||HARTREE-FOCK ENERGY-LEVELS IN SOLIDS - APPLICATION TO ARGON|
|Anno del prodotto:||1981|
|Digital Object Identifier (DOI):||10.1103/PhysRevB.23.6441|
|Appare nelle tipologie:||1.1 Articolo in rivista|