We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green's function formulation of the Landauer approach for the ballistic transport. We obtain an efficient O(N) algorithm for the calculation of ballistic conductance through a scattering region connected to semi-infinite crystalline leads. In particular we generalize the results of Baranger and Stone in the case of Bloch wave boundary conditions and we discuss relevant properties of the S-matrix. We consider the implications on the application of the formalism in conjunction with a cellular multiple scattering description of the electronic structure, and demonstrate the convergence properties concerning the angular momentum expansions.
@article{arxiv.cond-mat/0306604,
title = {A KKR Green function formalism for ballistic transport},
author = {Ph. Mavropoulos and N. Papanikolaou and P. H. Dederichs},
journal= {arXiv preprint arXiv:cond-mat/0306604},
year = {2009}
}