Qualitative and quantitative coarse-graining in molecular dynamics

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• Hong Duong, Birmingham
• Thursday 08 November 2018, 13:00-14:00
• Watson LTB.

If you have a question about this talk, please contact Fabian Spill.

Coarse-graining or dimension reduction is the procedure of approximating a large and complex system by a simpler and lower dimensional one, where the variables in the reduced model are called coarse-grained or collective variables. Such a reduction is necessary from a computational point of view since an all-atom molecular simulation of the complex system is often unable to access information about relevant temporal and/or spatial scales. Further this is also relevant from a modelling point of view as the quantities of interest are often described by a smaller class of features. For these reasons coarse graining has gained importance in various fields and especially in molecular dynamics. In this talk, I will present a novel technique, which is based on a duality structure and arises from large deviation principle, for coarse-graining of molecular dynamics (Langevin and overdamped Langevin dynamics). Our technique is both qualitative and quantitative that allows us to derive the limiting system and to quantify the error of approximation. The talk is based on joint work with A. Lamacz (Duisburg-Essen, Germany), M. Peletier (Eindhoven, the Netherlands), A. Schlichting (Aachen, Germany), and U. Sharma (École des Ponts ParisTech, France). References: Manh Hong Duong, Agnes Lamacz, Mark A. Peletier, André Schlichting, and Upanshu Sharma. Quantification of coarse-graining error in Langevin and overdamped Langevin dynamics. Nonlinearity, 31(10), pp. 4517-4566, 2018. Manh Hong Duong, Agnes Lamacz, Mark A.Peletier, and Upanshu Sharma. Variational approach to coarse-graining of generalized gradient flows. Calculus of Variations and Partial Differential Equations, 56 (4), 56:100, 2017. Manh Hong Duong, Mark A.Peletier, Johannes Zimmer. GENERIC formalism of a Vlasov-Fokker-Planck equationand connection to Large Deviation Principle. Nonlinearity 26, 2951-2971, 2013.

This talk is part of the Applied Mathematics Seminar Series series.

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• Applied Mathematics Seminar Series
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• Watson LTB

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