Computational Experiments in Coarse-graining Atomistic Simulations

Tuesday, January 15, 2008 - 11:10am - 11:40am
EE/CS 3-180
Yannis Kevrekidis (Princeton University)
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.
MSC Code: