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Transition path sampling and the calculation of rate constants

J. Chem. Phys. 108, 1964 (1998); doi:10.1063/1.475562

Issue Date: 1 February 1998

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Christoph Dellago, Peter G. Bolhuis, Félix S. Csajka, and David Chandler
Department of Chemistry, University of California at Berkeley, Berkeley, California 94720
We have developed a method to study transition pathways for rare events in complex systems. The method can be used to determine rate constants for transitions between stable states by turning the calculation of reactive flux correlation functions into the computation of an isomorphic reversible work. In contrast to previous dynamical approaches, the method relies neither on prior knowledge nor on explicit specification of transition states. Rather, it provides an importance sampling from which transition states can be characterized statistically. A simple model is analyzed to illustrate the methodology. ©1998 American Institute of Physics.
History: Received 5 August 1997; accepted 17 October 1997
Permalink: http://link.aip.org/link/?JCPSA6/108/1964/1
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KEYWORDS and PACS

Keywords
PACS
  • 02.50.-r
    Mathematical methods in physics Probability theory, stochastic processes, and statistics
  • 02.60.-x
    Mathematical methods in physics Numerical approximation and analysis
  • 82.20.Pm
    Physical chemistry Chemical kinetics Rate constants, reaction cross sections, and activation energies
  • YEAR: 1998

PUBLICATION DATA

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