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• W1991475487 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." @default.
• W1991475487 created "2016-06-24" @default.
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• W1991475487 date "2011-07-20" @default.
• W1991475487 modified "2023-09-24" @default.
• W1991475487 title "Simulating structural transitions by direct transition current sampling: The example of LJ38" @default.
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• W1991475487 doi "https://doi.org/10.1063/1.3609972" @default.
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