Towards Accurate and Large-Scale Density-Functional Calculations with the Korringa–Kohn–Rostoker Method

Abstract

Development of advanced 21st century applications profits increasingly from a basic quantum-mechanical understanding of material properties. Often, density-functional theory is used to reduce the work to the solution of simple effective one-particle equations. Nevertheless, for all but the smallest systems, considerable computer resources are required and accurate calculations for large systems are difficult. One attempt to overcome this problem is kkrnano, a computer code recently developed in Jülich, which is based on the multiple-scattering Korringa–Kohn–Rostoker (KKR) Green-function method. In the present contribution it will be described how this code enables to treat systems with many thousand atoms and how the use of non-local angular projection potentials provides new insight for obtaining accurate forces and total energies.