Authors: T.C. Germann and A.F. Voter
Affilation: Los Alamos National Laboratory, United States
Pages: 140 - 143
Keywords: infrequent events, accelerated dynamics, hyperdynamics, parallel replica dynamics
In contrast with the converging length scales of atomistic simulations and experimental nanoscience, large time scale discrepancies still remain, due to the time-scale limitations of molecular dynamics. We briefly review two recently developed methods, derived from transition state theory, for accelerating molecular dynamics simulations of infrequent-event processes. These techniques, parallel replica dynamics and hyperdynamics, can reach simulation times several orders of magnitude longer than direct molecular dynamics while retaining full atomistic detail.