Numerical analysis of multiple scattering theory for electronic structure calculations.

Multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between atomic configurations and site potentials and hence provides an efficient way to simulate defected and disordered systems. This work studies MST methods from a numerical point of view and shows 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 MST methods within the angular momentum representations. [ABSTRACT FROM AUTHOR]