Simulation of gold in the glue model

Abstract

Many well known difficulties associated with the use of two-body forces for the description of metallic systems may be overcome by using an expression for the total energy of the form V = ½Σ _ij φ(r _ij ) + Σ _i U(n_i), where n _i = Σ_iρ(r _ij ) is a generalized atomic coordination. The three functions φ(r), U(n) and ρ(r) are constructed empirically, by fitting several physical quantities including thermal and surface properties. This simple many-body force scheme can be used in molecular-dynamics simulations with few overheads compared with pair-wise systems. We present our realization for gold and summarize the results of recent structural and dynamical studies of Au surfaces.