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Determination of Total Energy Tight Binding Parameters from First Principles Calculations Using Adaptive Simulated Annealing

Published online by Cambridge University Press:  17 March 2011

Anders G. Froseth ,
Peter Derlet  and
Ragnvald Hoier
Anders G. Froseth
Affiliation:
Department of Physics, NTNU, Trondheim, Norway
Peter Derlet
Affiliation:
Present address: Paul Scherrer Institute, Nano-Crystalline Materials Group, Villigen, Switzerland
Ragnvald Hoier
Affiliation:
Department of Physics, NTNU, Trondheim, Norway
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Abstract

Empirical Total Energy Tight Binding (TETB) has proven to be a fast and accurate method for calculating materials properties for various system, including bulk, surface and amorphous structures. The determination of the tight binding parameters from first-principles results is a multivariate, non-linear optimization problem with multiple local minima. Simulated annealing is an optimization method which is flexible and “guaranteed” to find a global minimum, opposed to classical methods like non-linear least squares algorithms. As an example results are presented for a nonorthogonal s,p parameterization for Silicon based on the NRL tight binding formalism.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 700: Symposium S – Combinatorial and Artificial Intelligence Methods in Materials Science , 2001 , S7.4
Copyright
Copyright © Materials Research Society 2002

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