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The Tight-Binding method: application to AB s-valent dimer (1112.4638v1)
Published 20 Dec 2011 in cond-mat.mtrl-sci and physics.chem-ph
Abstract: The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory (DFT) is obtained which lends itself to the derivation of covalent and ionic interatomic potentials.
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