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The Wave Function in Multiple Scattering Theory

Published online by Cambridge University Press:  25 February 2011

W. H. Butler  and
X. -G. Zhang
W. H. Butler
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114
X. -G. Zhang
Affiliation:
Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506-0045
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Abstract

The wave function in Multiple Scattering Theory (MST) is a locally exact solution to the Schrödinger equation for any ℓ truncation (ℓmax), except at the the muffin-tin boundaries (or cell boundaries in a full cell calculation) where it and its derivative generally have discontinuities. These discontinuities vanish only in the limit ℓmax → ∞. Furthermore, the MST wave function as usually calculated is not correctly normalized which means the density of states calculated from the Green function does not agree with that calculated from the Lloyd formula. Here we obtain an alternative wave function from the usual MST secular equation which is smooth and continuous everywhere and which is correctly normalized.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 89
Copyright
Copyright © Materials Research Society 1992

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References

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