Accelerated molecular dynamics with the bond-boost method

Abstract

We present a new method for accelerating molecular-dynamics simulations of infrequent events. The method targets simulation of systems that spend most of the time in local energy minima, with slow transitions in between, as is the case with low-temperature surface diffusion. The potential-energy surface is modified by adding a boost potential in regions close to the local minima, such that all transition rates are increased while relative rates are preserved. The boost potential is an empirical function determined by the deviation of the bond lengths of a specified set of atoms from equilibrium. The method requires no previous knowledge of the processes involved and it can be applied to a wide variety of interaction potentials. Application to the diffusion of Cu atoms on the Cu(100) surface using an embedded-atom potential yields correct rates for adatom hopping, exchange, as well as vacancy and dimer diffusion with speed-ups up to several orders of magnitude.