Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

Shikha Nangia; Ahren W. Jasper; Thomas F. Miller; Donald G. Truhlar

doi:10.1063/1.1641019

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

Shikha Nangia, Ahren W. Jasper, Thomas F. Miller, Donald G. Truhlar

Research output: Contribution to journal › Article › peer-review

78 Scopus citations

Abstract

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions is discussed. Trajectory surface hopping (TSH) calculations are used for the purpose. The efficiency of army ant algorithm, which is a form of rare event sampling, is controlled by an input parameter. Atom-diatom scattering calculations on a model system, to demonstrate the efficiency of the army ants algorithm are also performed.

Original language	English (US)
Pages (from-to)	3586-3597
Number of pages	12
Journal	Journal of Chemical Physics
Volume	120
Issue number	8
DOIs	https://doi.org/10.1063/1.1641019
State	Published - Feb 22 2004
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1641019

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Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method. / Nangia, Shikha; Jasper, Ahren W.; Miller, Thomas F. et al.
In: Journal of Chemical Physics, Vol. 120, No. 8, 22.02.2004, p. 3586-3597.

Research output: Contribution to journal › Article › peer-review

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Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

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