Reciprocal-Space Approach of Highly Inhomogeneous Systems

A reciprocal-space approach for the calculation of spatial correlations in highly inhomogeneous systems is presented. Our method is based on the correlation-correction algorithm\footnote{V.N.\ Bugaev, A.\ Udyansky, O.\ Shchyglo, H.Reichert, and H.\ Dosch, Correlation correction algorithm for disordered binary systems, Phys.\ Rev.\ B {\bf 74}, 024202 (2006)} and can also be used in the calculation of thermodynamic potentials of metallic and colloidal glasses. The interaction parameters are calculated in an iterative $k$-space (refinement) procedure that is amenable for both first-principles and semi-empirical calculations. We illustrate our approach on amorphous hard-sphere and Lennard-Jones systems.