Environment-Dependent Tight-Binding Potential Models

Environment-Dependent Tight-Binding Potential Models 

The first-principle methods that have been described in Chapters 8-10 are the most exact because the only approximations are the treatment of exchange and correlation within density functional theory and preliminary assumptions about a structure. 

Metal C calculation 11 experiment Cu calculation experiment C44 calculation experiment  

More difficult is computation of the potential energy because the potential Veff depends of the local environment One uses a simplification, that is, to write Veff as a sum of atom-centered contributions. 

The expression for the binding energy of a system with M atoms and N valence electrons in tight-binding molecular dynamics (TBMD) is given by 

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Environment-Dependent Tight-Binding Potential Models... 

Wang, C.Z. and Ho, K.M. (2005) Environment-dependent tight-binding potential models. Handbook of Materials Modeling, Part A. Methods, Springer, The Netherlands, 307-347. 

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