Tight-binding molecular dynamics energy models

The diffusion of individual Pb atoms on the Cu(llO) surface has been investigated by molecular dynamics simulations (section 3.4). In this case the interaction potential is derived from a phenomenological model similar to that used in the tight binding method [44, 45]. This potential satisfactorily describes bulk and surface properties of noble and transition metals except for the surface energies. In the Pb/Cu(l 10) studies the tight binding functional form is used to describe the Pb-Pb and Pb-Cu interactions. Parameters for both the pure metal and cross interaction potentials are obtained from fits to experimental values. 

Harvey SC, Tan RK-Z, Cheatham TE III (1998) The flying ice cube velocity rescaling in molecular dynamics leads to violation of energy equipartition. J Comput Chem 19 726-740 Lundberg M, Nishimoto Y, Irle S (2012) Delocalization errors in a Hubbard-like model consequences for density-functional tight-binding calculations of molecular systems. Int J Quant Chem 112 1701-1711... 

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