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Article
Nonergodicity in Path Integral Molecular Dynamics
Journal of Chemical Physics (1984)
  • Randall W. Hall, Department of Chemistry, Columbia University, New York
  • B. J. Berne, Department of Chemistry, Columbia University, New York
Abstract
Molecular dynamics can be used to evaluate the path integral representation of the density matrix. Implicit in this method is the assumption that the dynamical system is ergodic. It is shown here that this is not the case in many systems that are of interest. For example water or liquid neon can not be simulated by this method. Monte Carlo methods do not suffer from this weakness.
Disciplines
Publication Date
1984
Citation Information
Randall W. Hall and B. J. Berne. "Nonergodicity in Path Integral Molecular Dynamics" Journal of Chemical Physics Vol. 81 Iss. 8 (1984) p. 3641 - 3643 ISSN: 0021-9606
Available at: http://works.bepress.com/randall_hall/20/