Finite-temperature coarse-graining of one-dimensional models: mathematical analysis and computational approaches
Abstract
We present a possible approach for the computation of free energies and ensemble averages of one-dimensional coarse-grained models in materials science. The approach is based upon a thermodynamic limit process, and makes use of ergodic theorems and large deviations theory. In addition to providing a possible efficient computational strategy for ensemble averages, the approach allows for assessing the accuracy of approximations commonly used in practice.
Domains
Numerical Analysis [math.NA]
Origin : Files produced by the author(s)