Videos

Computational Experiments in Coarse-graining Atomistic Simulations

Presenter
January 15, 2008
Keywords:
  • Computational methods
MSC:
  • 81-08
Abstract
I will present and discuss a number of computational experiments associated with the coarse-graining of atomistic/agent-based simulations. In particular, I will discuss coarse reverse integration, as well as the use of diffusion maps (a manifold-learning technique) to suggest the selection of certain coarse-grained observables ("reduction coordinates") for the atomistic simulations. The illustrations will come from molecular dynamics, Monte Carlo as well as agent-based models.