An efficient Multiple Scattering method based on partitioning of scattering matrix by angular momentum and approximations of matrix elements (1604.04846v2)

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.