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ORAL PRESENTATION
Session: 6 Coarse-graining and mesoscopic dynamics - some mathematical aspects
(scheduled: Wednesday, 15:55 )
Mathematical and computational methods for coarse-graining
M.A. Katsoulakis
University of Massachusetts, Amherst, USA
In this talk we discuss recent progress in obtaining coarse-grained stochastic approximations of microscopic lattice dynamics. We prove rigorous error estimates both at equilibrium and non-equilibrium in terms of weak convergence and relative entropy calculations and obtain a posteriori estimates that can guide adaptive coarse-grained simulations. We also demonstrate, with direct comparisons between microscopic Monte Carlo and coarse-grained simulations, that the derived mesoscopic models provide a substantial CPU reduction in the computational effort. Finally we discuss the use of such coarse-grained models in the simulation of hybrid systems. Such models arise as couplings of stochastic, spatially distributed systems representing active small scales to deterministic macroscopic equations and are commonplace in applications ranging from catalysis and deposition processes to complex biological cell networks. © IWNET 2006
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and Kleanthi for IWNET 2006