Model of silica glass from combined classical and ab initio molecular-dynamics simulations

A Car-Parrinello (CP) molecular dynamics simulation of vitreous silica, com bined with classical molecular dynamics. is presented. The equilibration of the liquid, quench and relaxation of the glass are performed classically u sing the van Beest, Kramer and van Santen (BKS) potential [12] and the resu lting configuration (coordinates and velocities) is used as input for the C P simulation. A remarkable stability of the CP dynamics is observed justify ing this procedure and validating the BKS potential. Several structural and electronic properties are calculated and compared with experiments.