Evaluation of the screened Korringa-Kohn-Rostoker method for accurate and large-scale electronic-structure calculations

Abstract

The recently proposed concept of a reference system with repulsive, nonoverlapping, spherical potentials as a tool to transform the traditional Korringa-Kohn-Rostoker (KKR) method into a first-principles tight-binding method was investigated numerically. The tests included density-of-states calculations for free space and self-consistent full-potential total-energy calculations for Al, Cu, and Pd. It was found that the densities of states are accurate for energies up to about 3 Ry and that the results for total energies, lattice constants, and bulk moduli excellently agree with the ones obtained by the traditional KKR method. Supercell calculations with up to 500 atoms per unit cell were also done and show that the screened KKR method is advantageous for large-scale density-functional calculations.