Langevin molecular dynamics with quantum forces: Application to silicon clusters.

摘要: We have implemented a dynamical stochastic scheme to determine from first principles the structure of complex low-symmetry atomic systems such as surfaces and clusters. The method is based on Langevin molecular dynamics quantum-mechanical interactions derived ab initio pseudopotential calculations. No fictitious electron employed, insulating well metallic or charged can be handled in straightforward manner. apply this together with simulated annealing strategy small neutral silicon clusters, show that ground-state structures efficiently obtained approach. also exploit perform first-principles isothermal molecular-dynamics simulations, examine adsorption Si atom cluster.