Tight-binding molecular-dynamics study of liquid Si

Abstract

We have carried out molecular-dynamics simulation of liquid Si using the tight-binding Hamiltonian proposed by Goodwin, Skinner and Pettifor. The simulation results on the structural and dynamical properties (radial and angular distribution functions, the electronic density-of-states, and the diffusion constant) are presented and compared with results from classical-potential simulation and ab initio molecular dynamics (Car-Parrinello method).