Applications of molecular dynamics simulations coupled with Harris functional approximation to argon

We have demonstrated molecular dynamics simulations using a combination of the classical molecular dynamics with density functional theory for argon clusters. Three different molecular dynamics schemes, which differ in their treatment of the potential energy and forces, have been carried out. The first uses a Lennard-Jones potential. In the second, the potential is computed using the Harris functional, and in the third, a combination of Lennard-Jones and Harris functional potentials is used. In addition to direct examination of the trajectories, the velocity autocorrelation function and its power spectrum have been computed to demonstrate the agreement between these three methods. The present studies show that a scheme that used a combination of model potentials and density functional theory provides a very useful tool for the dynamics simulation of systems that contain some fragments in which the analytical model potentials are not available. © 1994 John Wiley & Sons, Inc.