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Tight-Binding Initialization for Generating High-Quality Initial Wave Functions: Application to Defects and Impurities in GaN

Published online by Cambridge University Press:  10 February 2011

Jörg Neugebauer  and
Chris G. Van De Walle
Jörg Neugebauer
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304
Chris G. Van De Walle
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304
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Abstract

We describe a new method that allows an efficient construction of high-quality initial wavefunctions which are required as input for iterative total-energy methods. The key element of the method is the reduction of the parameter space (number of wavefunctions) by about two orders of magnitude by projecting the plane-wave basis onto an atomic basis. We show that the wave functions constructed within this basis set are very close to the exact plane-wave wavefunctions, resulting in a rapid total-energy convergence.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 43
Copyright
Copyright © Materials Research Society 1996

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References

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