Finite-temperature coarse-graining of one-dimensional models: mathematical analysis and computational approaches
Résumé
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.
Domaines
Analyse numérique [math.NA]| Origine | Fichiers produits par l'(les) auteur(s) |
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