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A combined explicit-implicit method for high accuracy reaction path integration.

Publication ,  Journal Article
Burger, SK; Yang, W
Published in: The Journal of chemical physics
June 2006

We present the use of an optimal combined explicit-implicit method for following the reaction path to high accuracy. This is in contrast to most purely implicit reaction path integration algorithms, which are only efficient on stiff ordinary differential equations. The defining equation for the reaction path is considered to be stiff, however, we show here that the reaction path is not uniformly stiff and instead is only stiff near stationary points. The optimal algorithm developed in this work is a combination of explicit and implicit methods with a simple criterion to switch between the two. Using three different chemical reactions, we combine and compare three different integration methods: the implicit trapezoidal method, an explicit stabilized third order algorithm implemented in the code DUMKA3 and the traditional explicit fourth order Runge-Kutta method written in the code RKSUITE. The results for high accuracy show that when the implicit trapezoidal method is combined with either explicit method the number of energy and gradient calculations can potentially be reduced by almost a half compared with integrating either method alone. Finally, to explain the improvements of the combined method we expand on the concepts of stability and stiffness and relate them to the efficiency of integration methods.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

June 2006

Volume

124

Issue

22

Start / End Page

224102

Related Subject Headings

  • Software
  • Silanes
  • Reproducibility of Results
  • Models, Theoretical
  • Models, Statistical
  • Models, Chemical
  • Computers
  • Chemistry, Physical
  • Chemical Physics
  • Algorithms
 

Citation

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MLA
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Burger, S. K., & Yang, W. (2006). A combined explicit-implicit method for high accuracy reaction path integration. The Journal of Chemical Physics, 124(22), 224102. https://doi.org/10.1063/1.2202830
Burger, Steven K., and Weitao Yang. “A combined explicit-implicit method for high accuracy reaction path integration.The Journal of Chemical Physics 124, no. 22 (June 2006): 224102. https://doi.org/10.1063/1.2202830.
Burger SK, Yang W. A combined explicit-implicit method for high accuracy reaction path integration. The Journal of chemical physics. 2006 Jun;124(22):224102.
Burger, Steven K., and Weitao Yang. “A combined explicit-implicit method for high accuracy reaction path integration.The Journal of Chemical Physics, vol. 124, no. 22, June 2006, p. 224102. Epmc, doi:10.1063/1.2202830.
Burger SK, Yang W. A combined explicit-implicit method for high accuracy reaction path integration. The Journal of chemical physics. 2006 Jun;124(22):224102.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

June 2006

Volume

124

Issue

22

Start / End Page

224102

Related Subject Headings

  • Software
  • Silanes
  • Reproducibility of Results
  • Models, Theoretical
  • Models, Statistical
  • Models, Chemical
  • Computers
  • Chemistry, Physical
  • Chemical Physics
  • Algorithms