Total-energy method based on the exact muffin-tin orbitals theory

Abstract

I present a total-energy method based on the exact muffin-tin orbitals (EMTO) theory and the full charge density (FCD) technique. The FCD-EMTO method combines the accuracy of the full-potential method and the efficiency of the muffin-tin potential method. The one-electron Kohn-Sham equations are solved exactly for the overlapping muffin-tin potential and from the self-consistent solutions the full charge density is constructed. The EMTO kinetic energy, combined with the Coulomb and exchange-correlation terms calculated from the total density, yields the FCD-EMTO total energy. The accuracy of the FCD-EMTO method is demonstrated through several test calculations.