Green's-Function Method with ``Non-muffin-tin'' Potentials for Molecules and Clusters

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Abstract
The Green's-function technique for molecules or multiple scattering model is generalized to potentials which consist of a muffin-tin potential plus a spherically symmetric potential. The method is based on a Green's function for particles in a spherically symmetric potential. A method to calculate the Green's function is presented and the secular equation, which determines the energy levels, is derived. The method can be used to calculate the energy levels of molecules with a more realistic potential as well as to find the impurity energy levels of semiconductors in the band gap.