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Korringa-Kohn-Rostoker Electronic Structure Method for Space-Filling Cell Potentials

Published online by Cambridge University Press:  25 February 2011

A. Gonis,
W. H. Butler and
X.-G. Zhang
A. Gonis
Affiliation:
Departnettt of CIteiistry and Materials Science Lawrence Livermore National Laboratory, Livermore, CA 94550
W. H. Butler
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory P.O.Box 2008, Oak Ridge, TN 37831-6114
X.-G. Zhang
Affiliation:
Center for Computational Sciences, University of Kentucky, Lexington, KY 40506-0045
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Abstract

The multiple scattering theory (MST) method of Korringa, and of Kohn and Rostoker for determining the electronic structure of solids, originally developed in connection with potentials bounded by noa-overlapping spheres (Muffin-tin (MT) potentials), is generalized to the case of space-filling potential cells of arbitrary shape through the use of a variational formalism. This generalized version of MST retains the separability of structure and potential characteristic of the application of MST to MT potentials. However, in contrast to the MT case, different forms of MST exhibit different convergence rates for the energy and the wave function. Numerical results are presented which illustrate the differing convergence rates of the variational and nonvariatonal forms of MST for space-filling potentials.

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