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).

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Co-simulation is a simulation technique for time dependent coupled problems in engineering that restricts the data exchange between subsystems to discrete communication points in time. In the present paper we follow the block-oriented framework in the recently established industrial interface standard FMI for Model Exchange and Co-Simulation v2.0 and study local and global error of co-simulation algorithms for systems with force-displacement coupling. A rather general convergence result for the co-simulation of coupled systems without algebraic loops shows zero-stability of co-simulation algorithms with forcedisplacement coupling and proves that order reduction of local errors does not affect the order of global errors. The theoretical investigations are illustrated by numerical tests in the novel FMI-compatible co-simulation environment SNiMoWrapper.

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