APPLICATIONS OF MOLECULAR-DYNAMICS SIMULATIONS COUPLED WITH HARRIS FUNCTIONAL APPROXIMATION TO ARGON

We have demonstrated molecular dynamics simulations using a combinatio n of the classical molecular dynamics with density functional theory f or argon clusters. Three different molecular dynamics schemes, which d iffer 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 thi rd, a combination of Lennard-Jones and Harris functional potentials is used. In addition to direct examination of the trajectories, the velo city autocorrelation function and its power spectrum have been compute d to demonstrate the agreement between these three methods. The presen t studies show that a scheme that uses a combination of model potentia ls and density functional theory provides a very useful tool for the d ynamics simulation of systems that contain some fragments in which the analytical model potentials are not available. (C) 1994 John Wiley an d Sons, Inc.