Numerical solution of the relativistic single-site scattering problem for the Coulomb and the Mathieu potential
Materials Science
2017-09-25 v2 Computational Physics
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 ().
Keywords
Cite
@article{arxiv.1506.07743,
title = {Numerical solution of the relativistic single-site scattering problem for the Coulomb and the Mathieu potential},
author = {Matthias Geilhufe and Steven Achilles and Markus Arthur Köbis and Martin Arnold and Ingrid Mertig and Wolfram Hergert and Arthur Ernst},
journal= {arXiv preprint arXiv:1506.07743},
year = {2017}
}
Comments
16 pages, 6 figures, preprint