Simulation of Si clusters via Langevin molecular dynamics with quantum forces.

Abstract

We present a dynamical-stochastic scheme to determine from first principles the structure of low-symmetry atomic systems. The method is based on Langevin molecular-dynamics and quantum-mechanical interactions derived from self-consistent local-density-functional calculations. It can be used for insulating as well as metallic and charged systems. Here we examine small neutral and charged Si clusters, and show that the ground-state structures can be efficiently obtained with this approach.