Pseudopotential Calculation of Binding Energies, Structures, and Lattice Constants of Simple Metals

Abstract

The nonlocal pseudopotential formalism of Harrison is applied to the problem of binding energies, structures, and lattice constants of nine simple metals. The formulation of the crystal potential is similar to that given by Harrison, but the Kohn‐Sham approximation is used for the description of the core‐valence exchange interaction and the effect of the orthogonalization hole on the core energies is computed by a weighted average scheme. Exchange and correlation between the conduction electrons are taken into account using the modified dielectric function proposed by Kleinman and Langreth. The correct structure is predicted in all cases and the binding energies, equilibrium atomic radii, and axial ratios are obtained with good accuracy.