An efficient Multiple Scattering method based on partitioning of scattering matrix by angular momentum and approximations of matrix elements

TL;DR

This paper introduces an efficient and accurate multiple scattering method that uses matrix partitioning and approximations, improving upon previous approaches for calculating electronic properties and spectra.

Contribution

The authors develop a generalized multiple scattering formalism with matrix element approximations, enhancing efficiency and accuracy over prior methods.

Findings

Improved accuracy over Zhang's method.

Effective for density of states calculations in metals and semiconductors.

Accurate X-ray absorption spectra for graphene.

Abstract

We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to the latter method, we keep the phase shifts of high angular momenta but apply approximations in the elements of the scattering matrix which is the subtraction of the unit matrix and the product of transition operator matrix and structure constant matrix. The detailed behaviour of our formalism for different types of calculations, where not full information of Green's function is needed, are discussed. We apply our formalism to study density of states of fcc Cu and silicon and C K-edge X-ray absorption spectra of graphene, in order to check the efficiency and accuracy of our formalism. We find that compared to Zhang's method, the accuracy is greatly improved by our method.