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Free energies for rare events: Temperature accelerated MD and MC

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  • B. Bridging of Time Scales and Methods for Rare Events
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Abstract

In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temperature Accelerate Monte Carlo (TAMC), and the Single Sweep Method (SSM). TAMD and TAMC can be used for both exploring and reconstructing the Landau free energy landscape. However, SSM is more efficient at accomplishing this last task. We illustrate the use of these methods by presenting their application to the nucleation of a Lennard-Jones crystal from its melt, and the H-vacancy migration in an NaAlH6 crystal.

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Authors and Affiliations

  1. Laboratory of Computational Chemistry and Biochemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland

    S. Meloni

  2. Dipartimento di Fisica and CNISM, Università La Sapienza, P. le A. Moro 5, 00185, Rome, Italy

    G. Ciccotti

  3. School of Physics, University College Dublin, Belfield, Dublin, Ireland

    G. Ciccotti

Authors
  1. S. Meloni
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  2. G. Ciccotti
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Correspondence to S. Meloni.

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Meloni, S., Ciccotti, G. Free energies for rare events: Temperature accelerated MD and MC. Eur. Phys. J. Spec. Top. 224, 2389–2407 (2015). https://doi.org/10.1140/epjst/e2015-02418-7

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  • DOI: https://doi.org/10.1140/epjst/e2015-02418-7

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