Comparison of simulations of liquid metals by classical and ab initio molecular dynamics

The melting process in Cu and Ni has been simulated by two methods: the classical molecular dynamics (MD) method and ab initio MD one. Each of these methods has both advantages and drawbacks and they complete with each other. The main result of the comparative simulation is as follows. The ab initio MD gives a more accurate melting point Tm and some other physical properties than the classical MD.