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Total-energy method based on the exact muffin-tin orbitals theory
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
2001 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 6401, no 1Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2001. Vol. 6401, no 1
Keyword [en]
full charge-density, vacancy formation energies, green-function method, kohn-rostoker method, space-filling cells, surface-energy, lattice distortion, first-principles, ground-state, electron-gas
URN: urn:nbn:se:kth:diva-20764ISI: 000169711900046OAI: diva2:339461
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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