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Density of states of a binary Lennard-Jones glass

J. Chem. Phys. 119, 4405 (2003); doi:10.1063/1.1594180

Issue Date: 22 August 2003

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Roland Faller
Department of Chemical Engineering & Materials Science, University of California—Davis, Davis, California 95616

Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin—Madison, Madison, Wisconsin 53706
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to self-consistent estimates of the density of states, thereby giving rise to uniform internal-energy histograms. The method is applied to simulate the equilibrium, low-temperature thermodynamic properties of a widely studied glass former consisting of a binary mixture of Lennard-Jones particles. We show how a density-of-states algorithm can be combined with particle identity swaps and configurational bias techniques to study that system. Results are presented for the energy and entropy below the mode coupling temperature. ©2003 American Institute of Physics.
History: Received 31 March 2003; accepted 2 June 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/4405/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.23.An
    Theories and models of electronic structure of disordered solids; localized states
  • 71.15.Pd
    Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure) including Car–Parinello
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2003

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (32)
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