Fully numerical solutions of the molecular Schrodinger equation: the MS-X alpha method for non-muffin-tin potentials

Abstract

A multiple-scattering method for non-muffin-tin potentials is presented. The new fully numerical method is implemented for self-consistent electronic structure calculations of molecules and clusters using the local-density approximation. No shape approximation of the potential is used. The method is general and can be applied to molecules of an arbitrary shape and is not limited to only diatomic molecules as previously reported fully numerical methods. The method is tested by calculating bound-state energies for H2+ and by self-consistent calculations for N2 and CO using the local X alpha exchange-correlation potential.