Fully relativistic multiple scattering calculations for general potentials

TL;DR

This paper develops a formal framework for fully relativistic multiple scattering calculations using the KKR method for general potentials, addressing technical implementation details and solution distinctions in the Dirac equation.

Contribution

It provides a comprehensive formal basis and criteria for relativistic KKR calculations with general potentials, including technical implementation insights.

Findings

Criteria for distinguishing right and left hand solutions in the Dirac equation.

Discussion of implementation aspects for local and non-local potentials.

Formal development applicable to general potential scenarios.

Abstract

The formal basis for fully relativistic Korringa-Kohn-Rostoker (KKR) or multiple scattering calculations for the electronic Green function in case of a general potential is discussed. Simple criteria are given to identify situations that require to distinguish between right and left hand side solutions to the Dirac equation when setting up the electronic Green function. In addition various technical aspects of an implementation of the relativistic KKR for general local and non-local potentials will be discussed.