The Tight-Binding method: application to AB s-valent dimer

D. G. Pettifor

The Tight-Binding method: application to AB s-valent dimer

Materials Science 2011-12-21 v1 Chemical Physics

Authors: D. G. Pettifor

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.

Keywords

density functional theory time-dependent density functional theory

Cite

@article{arxiv.1112.4638,
  title  = {The Tight-Binding method: application to AB s-valent dimer},
  author = {D. G. Pettifor},
  journal= {arXiv preprint arXiv:1112.4638},
  year   = {2011}
}

Comments

25 pages, 7 figures

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