Coarse-grained Mori-Zwanzig dynamics in a time-non-local stationary-action framework (2202.10756v2)

Abstract: Coarse-grained (CG) models are simplified representations of soft matter systems that are commonly employed to overcome size and time limitations in computational studies. Many approaches have been developed to construct and parametrise such effective models for a variety of systems of natural as well as artificial origin. However, while extremely accurate in reproducing the stationary and equilibrium observables obtained with more detailed representations, CG models generally fail to preserve the original time scales of the reference system, and hence its dynamical properties. In order to improve our understanding of the impact of coarse-graining on the model system dynamics, we here formulate the Mori-Zwanzig generalised Langevin equations (GLEs) of motion of a CG model in terms of a time non-local stationary-action principle. The latter is employed in combination with a data-driven optimisation strategy to determine the parameters of the GLE. We apply this approach to a system of water molecules in standard thermodynamical conditions, showing that it can substantially improve the dynamical features of the corresponding CG model.