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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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PRINTED FROM OXFORD SCHOLARSHIP ONLINE (oxford.universitypressscholarship.com). (c) Copyright Oxford University Press, 2021. All Rights Reserved. An individual user may print out a PDF of a single chapter of a monograph in OSO for personal use. date: 16 January 2022

Tight Binding

Tight Binding

Chapter:
(p.187) 7 TIGHT BINDING
Source:
Interatomic Forces in Condensed Matter
Author(s):

Mike Finnis

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780198509776.003.0007

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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