Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Poster Session II

MM 28.8: Poster

Dienstag, 17. März 2015, 18:30–20:30, Poster E

Efficient numerical treatment of irregular coupled radial scattering solutions — •Rudolf Zeller — Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

The numerical determination of the coupled radial scattering solutions of the stationary Schrödinger equation for a general non-spherical potential is particularly difficult if one needs not only the regular but also the irregular solutions. These are, for instance, necessary in the complex energy formulation of the Korringa-Kohn-Rostoker (KKR) Green-function (GF) method. The difficulty for the irregular solutions arises from their divergent behaviour near the origin where functions of very different magnitudes are coupled. A technique will be presented which overcomes this problem by use of an analytical decoupling scheme and a subinterval procedure with Chebyshev interpolations in each subinterval. It will be shown that accurate irregular solutions can be obtained and that this is important for the calculation of precise forces in the KKR-GF method.