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Quadratic string method for determining the minimum-energy path based on multiobjective optimization.

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

Based on a multiobjective optimization framework, we develop a new quadratic string method for finding the minimum-energy path. In the method, each point on the minimum-energy path is minimized by integration in the descent direction perpendicular to path. Each local integration is done on a quadratic surface approximated by a damped Broyden-Fletcher-Goldfarb-Shanno updated Hessian, allowing the algorithm to take many steps between energy and gradient calls. The integration is performed with an adaptive step-size solver, which is restricted in length to the trust radius of the approximate Hessian. The full algorithm is shown to be capable of practical superlinear convergence, in contrast to the linear convergence of other methods. The method also eliminates the need for predetermining such parameters as step size and spring constants, and is applicable to reactions with multiple barriers. The effectiveness of this method is demonstrated for the Muller-Brown potential, a seven-atom Lennard-Jones cluster, and the enolation of acetaldehyde to vinyl alcohol.

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Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2006

Volume

124

Issue

5

Start / End Page

054109

Related Subject Headings

  • Software
  • Models, Statistical
  • Models, Chemical
  • Chemistry, Physical
  • Chemical Physics
  • Algorithms
  • Alcohols
  • Acetaldehyde
  • 51 Physical sciences
  • 40 Engineering
 

Citation

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MLA
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Burger, S. K., & Yang, W. (2006). Quadratic string method for determining the minimum-energy path based on multiobjective optimization. The Journal of Chemical Physics, 124(5), 054109. https://doi.org/10.1063/1.2163875
Burger, Steven K., and Weitao Yang. “Quadratic string method for determining the minimum-energy path based on multiobjective optimization.The Journal of Chemical Physics 124, no. 5 (February 2006): 054109. https://doi.org/10.1063/1.2163875.
Burger SK, Yang W. Quadratic string method for determining the minimum-energy path based on multiobjective optimization. The Journal of chemical physics. 2006 Feb;124(5):054109.
Burger, Steven K., and Weitao Yang. “Quadratic string method for determining the minimum-energy path based on multiobjective optimization.The Journal of Chemical Physics, vol. 124, no. 5, Feb. 2006, p. 054109. Epmc, doi:10.1063/1.2163875.
Burger SK, Yang W. Quadratic string method for determining the minimum-energy path based on multiobjective optimization. The Journal of chemical physics. 2006 Feb;124(5):054109.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2006

Volume

124

Issue

5

Start / End Page

054109

Related Subject Headings

  • Software
  • Models, Statistical
  • Models, Chemical
  • Chemistry, Physical
  • Chemical Physics
  • Algorithms
  • Alcohols
  • Acetaldehyde
  • 51 Physical sciences
  • 40 Engineering