# Relativistic full-potential multiple scattering theory: An ab initio method and its applications

## TL;DR

This paper introduces a full-potential relativistic KKR method that directly solves Dirac equations for extit{ab initio} calculations, eliminating charge density pathologies and enabling accurate studies of complex materials.

## Contribution

It presents a novel full-potential implementation of the relativistic KKR method that improves accuracy for non-spherical potentials in extit{ab initio} calculations.

## Key findings

- Successfully applied to polonium crystal structures and properties
- Accurately modeled noble metals and relativistic effects
- Eliminated charge density pathologies at small radii

## Abstract

The Green function plays an essential role in the Kohn-Korringa-Rostocker (KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the relativistic KKR method to perform \textit{ab initio} self-consistent calculation by directly solving the Dirac differential equations. The pathology around the origin is completely eliminated with the help of an efficient pole-searching technique. This method is utilized to investigate the crystal structures of polonium and their bulk properties. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.