DOI: 10.1063/1.1644537. Rate constants for diffusive processes by partial path sampling

Rate constants for diffusive processes by partial path sampling

10.1063/1.1644537

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Moroni, D., Bolhuis, P. G., & van Erp, T. S. (2004). Rate constants for diffusive processes by partial path sampling. The Journal of Chemical Physics, 120(9), 4055â4065.

Authors 3

Daniele Moroni (first)
Peter G. Bolhuis (additional)
Titus S. van Erp (additional)

References 22 Referenced 150

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 20, 2004, 6:09 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:53 p.m.)
Indexed	3 months, 1 week ago (May 14, 2025, 8:09 p.m.)
Issued	21 years, 5 months ago (March 1, 2004)
Published	21 years, 5 months ago (March 1, 2004)
Published Print	21 years, 5 months ago (March 1, 2004)

Funders 0

None

BibTeX

@article{Moroni_2004, title={Rate constants for diffusive processes by partial path sampling}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1644537}, DOI={10.1063/1.1644537}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Moroni, Daniele and Bolhuis, Peter G. and van Erp, Titus S.}, year={2004}, month=mar, pages={4055–4065} }

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