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