Finite-Temperature Coarse-Graining of One-Dimensional Models: Mathematical Analysis and Computational Approaches

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...

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Veröffentlicht in:Journal of nonlinear science 2010, Vol.20 (2), p.241-275
Hauptverfasser: Blanc, X., Le Bris, C., Legoll, F., Patz, C.
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0938-8974
1432-1467
DOI:10.1007/s00332-009-9057-y