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

G. Adjanor, M. Athènes () and F. Calvo

The European Physical Journal B: Condensed Matter and Complex Systems, 2006, vol. 53, issue 1, 47-60

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

Keywords: 07.05.Tp Computer modeling and simulation; 36.40.Ei Phase transitions in clusters; 64.70.Pf Glass transitions; 82.60.Lf Thermodynamics of solutions (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1140/epjb/e2006-00353-0

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