Reference : Non-Markovian out-of-equilibrium dynamics: A general numerical procedure to construct...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
Non-Markovian out-of-equilibrium dynamics: A general numerical procedure to construct time-dependent memory kernels for coarse-grained observables
Meyer, Hugues mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Engineering Research Unit >]
Pelagejcev, Philipp mailto []
Schilling, Tanja mailto []
Europhysics Letters
EDP Sciences
Yes (verified by ORBilu)
Les Ulis
[en] Coarse-graining ; Non-markovian dynamics ; Numerical inference
[en] We present a numerical method to compute non-equilibrium memory kernels based on experimental data or molecular dynamics simulations. The procedure uses a recasting of the non-stationary generalized Langevin equation, in which we expand the memory kernel in a series that can be reconstructed iteratively. Each term in the series can be computed based solely on knowledge of the two-time auto-correlation function of the observable of interest. We discuss how to optimize this method in order to be the most numerically convenient. As a proof of principle, we test the method on the problem of crystallization from a super-cooled Lennard-Jones melt. We analyze the nucleation and growth dynamics of crystallites and observe that the memory kernel has a time extent that is about one order of magnitude larger than the typical timescale needed for a particle to be attached to the crystallite in the growth regime.
Fonds National de la Recherche - FnR
Researchers ; Professionals

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