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A Comparison of Linear Scaling Tight Binding Methods

Published online by Cambridge University Press:  10 February 2011

A. P. Horsfield,
D. R. Bowler,
C. M. Goringe,
D. G. Pettifor and
M. Aoki
A. P. Horsfield
Affiliation:
Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park, Uxbridge, UK
D. R. Bowler
Affiliation:
Physics Department, Keele University, Keele, Staffordshire, ST5 5BG, UK
C. M. Goringe
Affiliation:
Australian Key Centre for Microscopy and Microanalysis, Madsen Building (F09), University of Sydney, NSW 2006, Australia, e-mail: chris.goring@cheerful.com
D. G. Pettifor
Affiliation:
Oxford University, Department of Materials, Parks Road, Oxford, OX1 3PH
M. Aoki
Affiliation:
Department of Electrical and Electronic Engineering, Gifu University, 1–1 Yanagido, Gifu, 501–11, Japan
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Abstract

Four linear scaling tight binding methods (the density matrix method, bond order potentials, the global density of states method, and the Fermi operator expansion) are described and compared to show relative computational efficiency for a given accuracy. The density matrix method proves to be most efficient for systems with narrow features in their energy gaps, while recursion based moments methods prove to be most efficient for metallic systems.

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References

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