| Numéro |
JDN
Volume 12, 2011
JDN 18 - Neutrons et Simulations
|
|
|---|---|---|
| Page(s) | 15 - 30 | |
| Section | Introduction | |
| DOI | https://doi.org/10.1051/sfn/201112003 | |
| Publié en ligne | 9 juin 2011 | |
A guide to statistical physics issues in molecular simulations
1 Laboratoire de Physique de la Matière Condensée et Nanostructures, UMR 5586, CNRS et Université Lyon 1, France
2 École normale supérieure, Département de chimie, UMR CNRS-ENS-UPMC, Paris 06, 8640 PASTEUR, 24 rue Lhomond, 75231 Paris, France
The aim of this short chapter is to remind the reader of some of the statistical physics ideas that underlie the use of simulation methods, starting from classical Monte Carlo (MC) and Molecular Dynamics (MD) and extrapolating to more advanced simulation methods that permit an exploration of more sophisticated issues, such as long time scales or spectroscopic response. The objective is not an exhaustive description of the relevant issues, but rather to provide a guide to the relevant litterature – which has now to a large extent appeared in the form of textbooks.
© Owned by the authors, published by EDP Sciences 2011