Coarse-Graining the Free Energy of Atomistic Systems: A Mathematical Approach

Friday, July 27, 2007 - 9:15am - 9:55am
EE/CS 3-180
Claude Le Bris (École Nationale des Ponts-et-Chaussées (ENPC))
We present a possible approach for the computation of free energies and
ensemble averages in the context of one-dimensional coarse-grained
models in materials science. The approach is based upon a thermodynamic
limit process, and makes use of ergodic type theorems and large
deviation theory. In addition to providing a possible efficient
computational strategy for ensemble averages, the approach in
particular allows for assessing the
validity and the accuracy of some basic assumptions of the
finite-temperature quasicontinuum method.

This is joint work with X. Blanc (Univ. Paris 6), F. Legoll (ENPC Paris), C. Patz (WIAS Berlin).