Numerical Analysis of the Multiple Scattering Theory for Electronic Structure Calculations

TL;DR

This paper analyzes the numerical convergence of multiple scattering theory (MST) in electronic structure calculations, emphasizing the importance of angular momentum truncation for accurate simulations of defected and disordered systems.

Contribution

It provides a rigorous analysis and numerical experiments on the convergence behavior of MST methods with respect to angular momentum truncation.

Findings

MST methods converge reliably with proper angular momentum cutoff.

Numerical experiments confirm theoretical convergence rates.

Efficient simulation of defected systems using MST is feasible.

Abstract

The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to simulate defected and disordered systems. This work studies the MST methods from a numerical point of view and shows the convergence with respect to the truncation of the angular momentum summations, which is a fundamental approximation parameter for all MST methods. We provide both rigorous analysis and numerical experiments to illustrate the efficiency of the MST methods within the angular momentum representations.