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

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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.

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Authors and Affiliations

  1. Service de Recherches de Métallurgie Physique, Commissariat á l’énergie atomique-Saclay, 91191, Gif-sur-Yvette, France

    M. Athénes

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  1. M. Athénes
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Correspondence to M. Athénes.

Additional information

Received: 28 January 2004, Published online: 8 June 2004

PACS:

82.60.Lf Thermodynamics of solutions - 07.05.Tp Computer modeling and simulation - 64.70.Pf Glass transitions

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Athénes, M. A path-sampling scheme for computing thermodynamic properties of a many-body system in a generalized ensemble. Eur. Phys. J. B 38, 651–663 (2004). https://doi.org/10.1140/epjb/e2004-00159-0

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