https://doi.org/10.1140/epjb/e2004-00159-0
A path-sampling scheme for computing thermodynamic properties of a many-body system in a generalized ensemble
Service de Recherches de Métallurgie Physique, Commissariat à
l'énergie atomique-Saclay, 91191 Gif-sur-Yvette, France
Corresponding author: a mathenes@cea.fr
Received:
7
July
2003
Revised:
28
January
2004
Published online:
8
June
2004
We propose to compute the thermodynamic properties of many-body systems using a path-sampling Monte Carlo scheme implemented in a generalized path ensemble. Trial paths are generated through an expanded ensemble using a reversible discretization of Langevin's equation of motion. We also show how the systematic errors resulting from the use of a finite time step can rigorously be taken into account in the path-sampling scheme. We find that the degree of convergence of the estimated thermodynamic quantity towards the exact value correlates with the mean acceptance rates of the path-sampling scheme. An application of the path method for simulating glassy systems is finally suggested.
PACS: 82.60.Lf – Thermodynamics of solutions / 07.05.Tp – Computer modeling and simulation / 64.70.Pf – Glass transitions
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004