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Hyper-parallel tempering Monte Carlo: Application to the Lennard-Jones fluid and the restricted primitive model

J. Chem. Phys. 111, 9509 (1999); doi:10.1063/1.480282

Issue Date: 1 December 1999

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Qiliang Yan and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
A new generalized hyper-parallel tempering Monte Carlo simulation method is presented. The method is particularly useful for simulation of many-molecule complex systems, where rough energy landscapes and inherently long characteristic relaxation times can pose formidable obstacles to effective sampling of relevant regions of configuration space. In this paper, we demonstrate the effectiveness of the new method by implementing it in a grand canonical ensemble for the Lennard-Jones fluid and the restricted primitive model. Coexistence curves and critical behavior have been explored by the new method. Our numerical results indicate that the new algorithm can be orders of magnitude more efficient than previously available techniques. ©1999 American Institute of Physics.
History: Received 14 July 1999; accepted 7 September 1999
Permalink: http://link.aip.org/link/?JCPSA6/111/9509/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • 02.50.Ng
    Mathematical methods in physics Probability theory, stochastic processes, and statistics Distribution theory and Monte Carlo studies
  • 02.70.Lq
    Mathematical methods in physics Computational techniques Monte Carlo and statistical methods
  • 05.10.Ln
    Statistical physics, thermodynamics, and nonlinear dynamical systems Computational methods in statistical physics and nonlinear dynamics Monte Carlo methods
  • 34.20.-b
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
  • YEAR: 1999

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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