Cross-correlation corrected friction in (generalized) Langevin models

We propose a route for parameterizing isotropic (generalized) Langevin [(G)LE] thermostats with the aim to correct the dynamics of coarse-grained (CG) models with pairwise conservative interactions. The approach is based on the Mori-Zwanzig formalism and derives the memory kernels from Q-projected time correlation functions. Bottom-up informed (GLE and LE) thermostats for a CG star-polymer melt are investigated, and it is demonstrated that the inclusion of memory in the CG simulation leads to predictions of polymer diffusion in quantitative agreement with fine-grained simulations. Interestingly, memory effects are observed in the diffusive regime. We demonstrate that previously neglected cross-correlations between the irrelevant and the CG degree of freedom are important and lie at the origin of shortcomings in previous CG simulations.

Automated summary

In this study, a new approach is proposed to correct the dynamics of coarse-grained models by including memory effects, leading to more accurate simulation results and revealing previously neglected important factors in simulations.