Modelling the valence electronic structure of the core region of an atom in a solid within a local-density approximation pseudopotential framework: reintroduction of the full nodal form

Abstract

A method for calculating all-electron wavefunctions within the pseudopotential framework is presented. The phase-shift technique is used to construct valence wavefunctions with the proper node structure in a core region, matching the self-consistent partial pseudo-charge density that has been yielded by pseudopotential calculation in a solid. Making use of the total pseudo-charge density and the electrostatic potential of the pseudopotential calculation, the atomic-like all-electron calculation is performed.