Simulating structural transitions by direct transition current sampling: the example of LJ38

Massimiliano Picciani; Manuel Athenes; Jorge Kurchan; Julien Tailleur

doi:10.1063/1.3609972

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arXiv · 1103.0492

Simulating structural transitions by direct transition current sampling: the example of LJ38

Massimiliano Picciani·Manuel Athenes·Jorge Kurchan·Julien Tailleur

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Abstract

Reaction paths and probabilities are inferred, in a usual Monte Carlo or Molecular Dynamic simulation, directly from the evolution of the positions of the particles. The process becomes time-consuming in many interesting cases in which the transition probabilities are small. A radically different approach consists of setting up a computation scheme where the object whose time evolution is simulated is the transition current itself. The relevant timescale for such a computation is the one needed for the transition probability rate to reach a stationary level, and this is usually substantially shorter than the passage time of an individual system. As an example, we show, in the context of the `benchmark' case of 38 particles interacting via the Lennard-Jones potential (`LJ38' cluster), how this method may be used to explore the reactions that take place between different phases, recovering efficiently known results and uncovering new ones with small computational effort.

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Massimiliano Picciani, Manuel Athenes, Jorge Kurchan, Julien Tailleur. 2011-10-10. Simulating structural transitions by direct transition current sampling: the example of LJ38. https://doi.org/10.1063/1.3609972

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