Correlated potentials for simple metals: aluminium

Abstract

The quasiparticle energy bands in Al are calculated, with emphasis on development of a general band calculation scheme. The first order, dynamically screened exchange approximation of the self energy appearing in the quasiparticle equation is used for the exchange and correlation contributions. This approximation is simplified by separating it into a Hartree Fock core valence exchange potential, a valence valence exchange correlation potential, and a core polarization potential. The Coulomb potential is calculated in the muffin tin approximation from a charge density determined by a self consistent Kohn Sham calculation, using a modified KKR program. The results indicate that, although non muffin tin effects can be as large as important correlation effects, occupied levels in Al can be found from a priori theory with a relative accuracy of 0.1 eV.