Accelerating Atomistic Simulations of Defect Dynamics: Hyperdynamics, Parallel Replica Dynamics, and Temperature-Accelerated Dynamics

Abstract

AbstractObtaining a good atomistic description of diffusion dynamics in materials remains a daunting task due to the time-scale limitations of the molecular dynamics method. We discuss new methods, derived from transition state theory, for accelerating molecular dynamics simulations of these infrequent-event processes. Two of these methods (hyperdynamics and parallel replica dynamics) have been presented previously, and are briefly reviewed here. The third, temperature-accelerated dynamics (TAD), is presented in detail. In TAD, the system temperature is raised to stimulate more rapid escape out of each potential basin, but attempted transitions are filtered to allow only those that would have occurred at the normal temperature. The characteristics of the methods are compared.