We propose a hybrid deterministic and stochastic approach to achieve extended
time scales in atomistic simulations that combines the strengths of molecular
dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The
method exploits the rare event nature of the dynamics similar to most current
accelerated MD approaches but goes beyond them by providing, without any
further computational overhead, (a) rapid thermalization between infrequent
events, thereby minimizing spurious correlations, and (b) control over accuracy
of time-scale correction, while still providing similar or higher boosts in
computational efficiency. We present two applications of the method: (a)
Vacancy-mediated diffusion in Fe yields correct diffusivities over a wide range
of temperatures and (b) source-controlled plasticity and deformation behavior
in Au nanopillars at realistic strain rates (10^4/s and lower), with excellent
agreement with previous theoretical predictions and in situ high-resolution
transmission electron microscopy observations. The method gives several
orders-of-magnitude improvements in computational efficiency relative to
standard MD and good scalability with the size of the system.Comment: 4 pages, 2 figures. Corrected logarithm base in figures 2 and
