Semiempirical methodology for simulating covalently bonded materials: Application to silicon

A recently introduced semiempirical methodology is used to model and simulate silicon via molecular dynamics. This approach is capable of grasping essential qualitative and quantitative features of the coupling between the electronic coordinates and the geometric structure. Properties of the bulk diamond crystal, the melt and amorphous solid states are obtained using optimization techniques and molecular dynamics simulations. The pair distribution function of the amorphous state is in excellent agreement with experimental and other molecular dynamics simulation results. (C) 1996 American Institute of Physics.