CLUSTER METHODS TO STUDY THE ELECTRONIC-STRUCTURE OF CONDENSED MATTER

Multiple scattering techniques have been used to study the electronic states (core and continuum states) of condensed matter. The electronic density of states, total energies, charge and spin densities are computed self consistently. The electronic and magnetic properties of the materials are evaluated from this results. The model material is a finite cluster of atoms immersed in the spherical average potential of the rest of the system. The electronic states are then either core states or continuum states. Examples in which the wave functions are given molecular boundary conditions far from the cluster of atoms are also presented. © 1979 North-Holland Publishing Company.