Eur. Phys. J. B 38, 651-663 (2004)
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

Abstract

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.