Dresden 2011 – scientific programme

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O: Fachverband Oberflächenphysik

O 22: Theoretical methods

O 22.7: Talk

Monday, March 14, 2011, 18:45–19:00, WIL C107

Accurate Calculation of the Single-Site Green Function in Relativistic Full-Potential Scattering — •Pascal Kordt, Rudolf Zeller, Phivos Mavropoulos, and Stefan Blügel — Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Within the Korringa-Kohn-Rostoker (KKR) method the Green function for a single scattering centre can be calculated using the regular and irregular solutions of the corresponding angular Lippmann-Schwinger equation. We have developed a method for a relativistic treatment valid also for non-spherical potentials. It is based on an expansion in Chebyshev polynomials and their recursion relations. This allows us to rewrite the Lippmann-Schwinger integral equation into a system of algebraic linear equations. The computational effort for solving these equations is drastically reduced by dividing the radial integration into sub-intervals with a suitable matching technique. Compared to previous perturbation methods a much higher accuracy is achieved with modest increase in computational effort.