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Interatomic Forces in Condensed Matter$
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Mike Finnis

Print publication date: 2003

Print ISBN-13: 9780198509776

Published to Oxford Scholarship Online: January 2010

DOI: 10.1093/acprof:oso/9780198509776.001.0001

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Tight Binding

Tight Binding

Interatomic Forces in Condensed Matter

Mike Finnis

Oxford University Press

This chapter derives tight-binding models from the Hohenberg–Kohn–Sham density functional theory of total energy. The approach taken is to expose the successive approximations that can be invoked, starting with the neglect of three-centre integrals, and ending with the second moment approximation to the density of states, each leading to a slightly simpler tight-binding model. A rich variety of models can be derived on the way with applications to transition metals, semiconductors or even insulators. Attention is given to the role of self-consistency. The first comprehensive and self-contained description of bond-order potentials is given.

Keywords:   tight-binding model, bond-order potentials, second-moment approximation

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