The modern version of the KKR (Korringa–Kohn–Rostoker) method represents the
electronic structure of a system directly and efficiently in terms of its single-particle Green's …

Abstract Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the
plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for …

Phase equilibria in alloys to a great extent are governed by the ordering behavior of alloy
species. One of the important goals of alloy theory is therefore to be able to simulate these …

Abstract Alloys such as AlGaAs, InGaAs, and SiGe find widespread usage in nanoelectronic
devices such as quantum dots and nanowires. For these devices, in which the carriers probe …

We present an efficient and accurate method for calculating electronic structure and related
properties of random alloys with a proper treatment of local environment effects. The method …

We develop a systematic typical medium dynamical cluster approximation that provides a
proper description of the Anderson localization transition in three dimensions (3D). Our …

In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC)
Green's function for an N-electron system by shifting the poles of similarity transformed …

We resolve issues that have plagued reliable prediction of relative phase stability for solid
solutions and compounds. Due to its commercially important phase diagram, we showcase …

We present an ab initio formalism for the calculation of transport properties in
compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker …

Progress has recently been made within the effective medium approach to describing
substitutionally disordered systems through the development of the nonlocal coherent …