A path-sampling scheme for computing thermodynamic properties of a many-body system in a generalized ensemble

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 Langevins 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.Received: 28 January 2004, Published online: 8 June 2004PACS: 82.60.Lf Thermodynamics of solutions - 07.05.Tp Computer modeling and simulation - 64.70.Pf Glass transitions