Theory Department
Max Planck Institute of Microstructure Physics
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Geilhufe, M., Achilles, S., Köbis, M. A., Arnold, M., Mertig, I., Hergert, W., Ernst, A.

Numerical solution of the relativistic singlesite scattering problem for the Coulomb and the Mathieu potential
Journal of Physics: Condensed Matter 27, (43),pp 435202/1-10 (2015)
Abstract For a reliable fully-relativistic Korringa-Kohn-Rostoker Green function method, an accurate solution of the underlying single-site scattering problem is necessary. We present an extensive discussion on numerical solutions of the related differential equations by means of standard methods for a direct solution and by means of integral equations. Our implementation is tested and exemplarily demonstrated for a spherically symmetric treatment of a Coulomb potential and for a Mathieu potential to cover the full-potential implementation. For the Coulomb potential we include an analytic discussion of the asymptotic behaviour of irregular scattering solutions close to the origin (r << 1).

TH-2015-38