Title: Rate constants for diffusive processes by partial path sampling
Authors: Moroni, D ×
Bolhuis, PG
Van Erp, Titus #
Issue Date: Mar-2004
Publisher: Amer inst physics
Series Title: Journal of Chemical Physics vol:120 issue:9 pages:4055-4065
Abstract: We introduce a path sampling method for the computation of rate constants for complex systems with a highly diffusive character. Based on the recently developed transition interface sampling (TIS) algorithm this procedure increases the efficiency by sampling only parts of complete transition trajectories. The algorithm assumes the loss of memory for diffusive progression along the reaction coordinate. We compare the new partial path technique to the TIS method for a simple diatomic system and show that the computational effort of the new method scales linearly, instead of quadratically, with the width of the diffusive barrier. The validity of the memory loss assumption is also discussed. (C) 2004 American Institute of Physics.
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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