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


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 the quartic broadening scheme are discussed

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oaioai:juser.fz-juelich.d...Last time updated on 5/16/2016

This paper was published in Juelich Shared Electronic Resources.

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