Accelerated kinetic Monte Carlo methods: Hierarchical parallel algorithms and coarse-graining

Friday, October 22, 2010 - 8:30am - 9:30am
Keller 3-180
Markos Katsoulakis (University of Massachusetts)
In this talk we present two intimately related approaches in speeding-up molecular simulations via Monte Carlo simulations.
First, we discuss coarse-graining algorithms for systems with complex, and often competing particle interactions, both in the equilibrium
and non-equilibrium settings, which rely on multilevel
sampling and communication. Second, we address mathematical, numerical and algorithmic issues arising
in the parallelization of spatially distributed Kinetic Monte Carlo simulations, by developing a new hierarchical operator
splitting of the underlying high-dimensional generator, as means of decomposing efficiently and systematically the computational
load and communication between multiple processors.
The common theme in both methods is the desire to identify and decompose the particle system in components that
communicate minimally and thus local information can be either described by
suitable coarse-variables (coarse-graining), or computed locally on a individual processors within a parallel architecture.
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