Accelerated Molecular-Dynamics Simulation of Thin Film Growth

Rare-event simulations can be limited by the wide range of time scales they must often probe. Using accelerated molecular dynamics in the framework of hyperdynamics, we overcome this limitation by identifying and consolidating groups of shallow minima into coarse states [1]. The method ensures a correct, equilibrium sampling of the fast processes while enabling the simulation to be run on the time scale of the slow events. We demonstrate the method in accelerated molecular-dynamics simulations of the diffusion of Co clusters on Cu(001) [2].