Hierarchical and multi-level coarse-graining methods
- Markos Katsoulakis (U. of Massachusetts at Amherst, Amherst, USA)
We will discuss a variety of coarse-graining methods for many-body microscopic systems.
We focus on mathematical, numerical and statistical methods allowing us to assess the parameter regimes where such approximations are valid. We also demonstrate, with direct comparisons between microscopic (DNS) and coarse-grained simulations, that the derived mesoscopic models can provide a substantial CPU reduction in the computational effort.
Furthermore, we discuss the feasibility of spatiotemporal adaptivity methods for the coarse-graining of microscopic simulations, having the capacity of automatically adjusting during the simulation if substantial deviations are detected in a suitable error indicator. Here we will show that in some cases the adaptivity criterion can be based on a posteriori estimates on the loss of information in the transition from a microscopic to a coarse-grained system.
Finally, motivated by related problems in the simulation of macromolecular systems, we discuss mathematical strategies for reversing the coarse-graining procedure. The principal purpose of such a task is recovering local microscopic information in a large system by first employing inexpensive coarse-grained solvers.