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Free energy landscape from path-sampling: application to the structural transition in LJ 38

Author

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  • G. Adjanor
  • M. Athènes
  • F. Calvo

Abstract

We introduce a path-sampling scheme that allows equilibrium state-ensemble averages to be computed by means of a biased distribution of non-equilibrium paths. This non-equilibrium method is applied to the case of the 38-atom Lennard-Jones atomic cluster, which has a double-funnel energy landscape. We calculate the free energy profile along the Q 4 bond orientational order parameter. At high or moderate temperature the results obtained using the non-equilibrium approach are consistent with those obtained using conventional equilibrium methods, including parallel tempering and Wang-Landau Monte Carlo simulations. At lower temperatures, the non-equilibrium approach becomes more efficient in exploring the relevant inherent structures. In particular, the free energy agrees with the predictions of the harmonic superposition approximation. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Suggested Citation

  • G. Adjanor & M. Athènes & F. Calvo, 2006. "Free energy landscape from path-sampling: application to the structural transition in LJ 38," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 53(1), pages 47-60, September.
    • Handle: RePEc:spr:eurphb:v:53:y:2006:i:1:p:47-60
    DOI: 10.1140/epjb/e2006-00353-0
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