An equation-free approach to accelerating complex/multiscale simulations

Yannis Kevrekides
Princeton University

In the equation-free framework for complex, multiscale system modeling one designs computational experiments with an inner,
"fine scale" simulator to obtain macroscopic, coarse-grained information about fine scale behavior. Traditional, continuum numerical analysis algorithmstranslate into effective protocols for this experimental design: short bursts of fine scale simulation, appropriately initialized, lead to accelerated computation of quantities of interest.
I will briefly sketch the basic features of the approach, and illustrate its use to accelerate MD, kMC and agent-based computations. I will also briefly discuss the selection of appropriate coarse-grained observables (reduction variables), through harmonic analysis on graphs constructed from fine scale simulation data.

Back to Workshop II: Multiscale Modeling in Condensed Matter and Materials Sciences, including Mini-Workshop: Time Acceleration Methods in Atomistic Simulations