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Thermodynamic properties of small rare gas clusters by path integral Monte Carlo simulations: a preliminary study

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Abstract.

A strategy for reducing the risk of non-ergodic simulations in Monte Carlo calculations of the thermodynamic properties of clusters is discussed with the support of some examples. The results obtained attest the significance of the approach for the low-temperature regime, as non-ergodic sampling of potential energy surfaces is a particularly insidious occurrence. Fourier path integral Monte Carlo techniques for taking into account quantum effects are adopted, in conjunction with suitable tricks for improving the procedure reliability. Applications are restricted to Lennard-Jones clusters of rare-gas systems.

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Acknowledgments.

This research has been partially supported by funds provided by Italian Consiglio Nazionale delle Ricerche (contribution no. CTB 00.00650.PF34) and Pisa University (fondi di Ateneo, ex 60%, years 2001–2002).

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Authors and Affiliations

  1. Department of Chemistry, Pisa University, via Risorgimento 35, 56125, Pisa, Italy

    C. Parletta, C. Guidotti & G.P. Arrighini

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  1. C. Parletta
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  2. C. Guidotti
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  3. G.P. Arrighini
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Correspondence to G.P. Arrighini.

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Parletta, C., Guidotti, C. & Arrighini, G. Thermodynamic properties of small rare gas clusters by path integral Monte Carlo simulations: a preliminary study. Theor Chem Acc 111, 407–413 (2004). https://doi.org/10.1007/s00214-003-0542-3

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  • DOI: https://doi.org/10.1007/s00214-003-0542-3

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