Total-energy calculations with the full-potential KKR method

Abstract

Abstract We present total-energy calculations for Al, Ni, Fe and Cu based on the full-potential (FP) Korringa-Kohn-Rostoker (KKR) Green-function (GF) method. We show that calculated lattice constants and bulk moduli are in excellent agreement with the values obtained by other FP methods. We focus on the difference between the local-spin-density and generalized-gradient approximations (LSDA and GGA) and show that GGA values for lattice constants and bulk moduli agree very well with experiment. We also discuss some technical details concerning the numerical accuracy of the FP-KKR-GF method.