Molecular dynamics simulations of cluster collisions

Abstract

Molecular dynamics simulations are very powerful to get more insight into the dynamics of collision processes. Simulations of such processes have been successfully performed using empirical interaction potentials. More recently the combination of the Density-Functional-Theory within the Local Density Approximation (DFT-LDA) with Molecular Dynamics (MD) has been realized. A simplified LCAO-DFT-LDA scheme, which enables to consider the electronic states in the calculation of the forces on the atoms, was developed and applied for simulations of molecule-cluster and cluster-cluster collisions. In the present paper the authors demonstrate the extension of such calculations under the consideration of the statistics in cluster collision processes by using parallel computer techniques.