Linear augmented plane wave method for self-consistent calculations

Abstract

Andersen (1975) has recently introduced a linear augmented plane wave method (LAPW) for the calculation of electronic structure that was shown to be computationally fast. A more general formulation of an LAPW method is presented here. It makes use of a freely disposable number of eigenfunctions of the radial Schrodinger equation. These eigenfunctions can be selected in a self-consistent way. The present formulation also results in a computationally fast method. It is shown that Andersen's LAPW is obtained in a special limit from this formulation. Self-consistent test calculations for copper show the present method to be remarkably accurate. As an application, scalar-relativistic self-consistent calculations are presented for the band structure of FCC lanthanum.