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Article
Mathematical strategies in the coarse-graining of extensive systems: Error quantification and adaptivity
JOURNAL OF NON-NEWTONIAN FLUID MECHANICS
  • MA Katsoulakis, University of Massachusetts - Amherst
  • P Plechac
  • L Rey-Bellet, University of Massachusetts - Amherst
  • DK Tsagkarogiannis
Publication Date
2008
Abstract
In this paper we continue our study of coarse-graining schemes for stochastic many-body microscopic models started in Katsoulakis et al. [M. Katsoulakis, A. Majda, D. Vlachos, Coarse-grained stochastic processes for microscopic lattice systems, Proc. Natl. Acad. Sci. 100 (2003) 782–782, M.A. Katsoulakis, L. Rey-Bellet, P. Plecháč, D. Tsagkarogiannis, Coarse-graining schemes and a posteriori error estimates for stochastic lattice systems, M2AN Math. Model. Numer. Anal., in press], focusing on equilibrium stochastic lattice systems. Using cluster expansion techniques we expand the exact coarse-grained Hamiltonian around a first approximation and derive higher accuracy schemes by including more terms in the expansion. The accuracy of the coarse-graining schemes is measured in terms of information loss, i.e., relative entropy, between the exact and approximate coarse-grained Gibbs measures. We test the effectiveness of our schemes in systems with competing short- and long-range interactions, using an analytically solvable model as a computational benchmark. Furthermore, the cluster expansion in Katsoulakis et al. [M.A. Katsoulakis, L. Rey-Bellet, P. Plecháč, D. Tsagkarogiannis, Coarse-graining schemes and a posteriori error estimates for stochastic lattice systems, M2AN Math. Model. Numer. Anal., in press] yields sharp a posteriori error estimates for the coarse-grained approximations that can be computed on-the-fly during the simulation. Based on these estimates we develop a numerical strategy to assess the quality of the coarse-graining and suitably refine or coarsen the simulations. We demonstrate the use of this diagnostic tool in the numerical calculation of phase diagrams.
Pages
101-112
Citation Information
MA Katsoulakis, P Plechac, L Rey-Bellet and DK Tsagkarogiannis. "Mathematical strategies in the coarse-graining of extensive systems: Error quantification and adaptivity" JOURNAL OF NON-NEWTONIAN FLUID MECHANICS Vol. 152 Iss. 1-3 (2008)
Available at: http://works.bepress.com/markos_katsoulakis/9/