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The Green Function Cellular Method and Its Relation to Multiple Scattering Theory

Published online by Cambridge University Press:  25 February 2011

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

We investigate techniques for solving the wave equation which are based on the idea of obtaining exact local solutions within each potential cell, which are then joined to form a global solution. We derive full potential multiple scattering theory (MST) from the Lippmann-Schwinger equation and show that it as well as a closely related cellular method are techniques of this type. This cellular method appears to have all of the advantages of MST and the added advantage of having a secular matrix with only nearest neighbor interactions. Since this cellular method is easily linearized one can rigorously reduce electronic structure calculations to the problem of solving a nearest neighbor tight-binding problem.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 205
Copyright
Copyright © Materials Research Society 1992

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References

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