Linear-scaling total-energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method

Rudolf Zeller (1)

1 Institut für Festkörperforschung

A complex-energy broadening scheme with quartic dependence on the broadening parameter is presented for Green-function density-functional electronic-structure calculations. The scheme is applied in a recently developed linear-scaling algorithm based on the tight-binding Korringa-Kohn-Rostoker Green function method where it leads to considerable computational saving compared to the standard Fermi-Dirac broadening with quadratic dependence. The linear-scaling algorithm is applied for total-energy and spin-moment calculations for large supercells and the advantages of quartic broadening scheme are discussed.

Mots clés: Physical Sciences

Rudolf Zeller. Linear-scaling total-energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method. Philosophical Magazine, 2008, 88 (18-20), pp.2807-2815. ⟨10.1080/14786430802406256⟩. ⟨hal-00513960⟩