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Free energy landscape from path-sampling application to the structural transition in LJ38

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.
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Submitted on : Friday, November 8, 2019 - 2:02:39 PM
Last modification on : Tuesday, April 28, 2020 - 11:28:13 AM

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G. Adjanor, M. Athenes, F. Calvo. Free energy landscape from path-sampling application to the structural transition in LJ38. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2006, 53, ⟨10.1140/epjb/e2006-00353-0⟩. ⟨cea-02355767⟩

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