Cluster-Wave Approach to the Electronic Structures of Complex Molecules and Solids

Abstract

The multiple-scattering model of molecular electronic structure, in conjunction with the Korringa-Kohn-Rostoker method of band theory, is used as the basis for a cluster approach to calculating the one-electron states of complex molecules and solids. Illustrative examples include the molecular clusters C${\mathrm{H}}_4$ and N${\mathrm{H}}_4^{+}$, the pyrite crystal Cu${\mathrm{S}}_2$, a polyene chain molecule, and a substitutional impurity cluster.