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Simulating non-equilibrium processes over extended time and length scales using parallel kinetic Monte Carlo and parallel accelerated dynamics – Jacques Amar

Date: Tue. September 26th, 2006, 12:30 pm-1:30 pm
Location: Rockefeller 221

A long-standing obstacle to the understanding of non-equilibrium processes in condensed-phase systems is that many important processes occur on time-scales that are not easily accessible with conventional methods such as molecular dynamics. In addition, simulations over extended length-scales are often necessary. Accordingly, the development of methods which can extend non-equilibrium simulations over longer time- and length-scales are of interest. We first discuss recent progress in developing and applying efficient algorithms for parallel kinetic Monte Carlo simulations of non-equilibrium processes. Applications to simulations of epitaxial growth and island coarsening are discussed. We then discuss recent progress in extending the recently developed temperature-accelerated dynamics method to larger systems via parallel accelerated dynamics.

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