Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes

John Mauro, Roger J. Loucks, Jitendra Balakrishnan, Srikanth Raghavan

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Abstract

The thermodynamics and kinetics of a many-body system can be described in terms of a potential energy landscape in multidimensional configuration space. The partition function of such a landscape can be written in terms of a density of states, which can be computed using a variety of Monte Carlo techniques. In this paper, a new self-consistent Monte Carlo method for computing density of states is described that uses importance sampling and a multiplicative update factor to achieve rapid convergence. The technique is then applied to compute the equilibrium quench probability of the various inherent structures (minima) in the landscape. The quench probability depends on both the potential energy of the inherent structure and the volume of its corresponding basin in configuration space. Finally, the methodology is extended to the isothermal-isobaric ensemble in order to compute inherent structure quench probabilities in an enthalpy landscape.

Original languageEnglish (US)
Article number194103
JournalJournal of Chemical Physics
Volume126
Issue number19
DOIs
StatePublished - May 28 2007

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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