Free energy landscape from path-sampling: application to the structural transition in LJ38
| Autor: | M. Athénes, G. Adjanor, Florent Calvo |
|---|---|
| Přispěvatelé: | CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UPS), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique Quantique (LPQ), Université Toulouse III - Paul Sabatier (UT3), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2006 |
| Předmět: |
Physics
[PHYS.NUCL]Physics [physics]/Nuclear Theory [nucl-th] 010304 chemical physics Phase transitions in clusters Monte Carlo method Complex system Sampling (statistics) Energy landscape Computer modeling and simulation [PHYS.NEXP]Physics [physics]/Nuclear Experiment [nucl-ex] Glass transitions Condensed Matter Physics 01 natural sciences Computer modeling and simulation / Phase transitions in clusters / Glass transitions Electronic Optical and Magnetic Materials Superposition principle 0103 physical sciences Harmonic Statistical physics Parallel tempering 010306 general physics Energy (signal processing) |
| Zdroj: | European Physical Journal B Condensed Matter Physics European Physical Journal B Condensed Matter Physics, 2006, 53, ⟨10.1140/epjb/e2006-00353-0⟩ European Physical Journal B: Condensed Matter and Complex Systems European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2006, 53, ⟨10.1140/epjb/e2006-00353-0⟩ The European Physical Journal B: Condensed Matter and Complex Systems The European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2006, 53, ⟨10.1140/epjb/e2006-00353-0⟩ The European Physical Journal B: Condensed Matter and Complex Systems, 2006, 53, ⟨10.1140/epjb/e2006-00353-0⟩ |
| ISSN: | 1434-6036 1434-6028 |
| DOI: | 10.1140/epjb/e2006-00353-0 |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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