Total-energy method based on the exact muffin-tin orbitals theory - art. no. 014107

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