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Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics.

Publication ,  Journal Article
Shenvi, N; Subotnik, JE; Yang, W
Published in: The Journal of chemical physics
April 2011

In this paper, we introduce a trajectory-based nonadiabatic dynamics algorithm which aims to correct the well-known overcoherence problem in Tully's popular fewest-switches surface hopping algorithm. Our simultaneous-trajectory surface hopping algorithm propagates a separate classical trajectory on each energetically accessible adiabatic surface. The divergence of these trajectories generates decoherence, which collapses the particle wavefunction onto a single adiabatic state. Decoherence is implemented without the need for any parameters, either empirical or adjustable. We apply our algorithm to several model problems and find a significant improvement over the traditional algorithm.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

April 2011

Volume

134

Issue

14

Start / End Page

144102

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Shenvi, N., Subotnik, J. E., & Yang, W. (2011). Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. The Journal of Chemical Physics, 134(14), 144102. https://doi.org/10.1063/1.3575588
Shenvi, Neil, Joseph E. Subotnik, and Weitao Yang. “Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics.The Journal of Chemical Physics 134, no. 14 (April 2011): 144102. https://doi.org/10.1063/1.3575588.
Shenvi N, Subotnik JE, Yang W. Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. The Journal of chemical physics. 2011 Apr;134(14):144102.
Shenvi, Neil, et al. “Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics.The Journal of Chemical Physics, vol. 134, no. 14, Apr. 2011, p. 144102. Epmc, doi:10.1063/1.3575588.
Shenvi N, Subotnik JE, Yang W. Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. The Journal of chemical physics. 2011 Apr;134(14):144102.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

April 2011

Volume

134

Issue

14

Start / End Page

144102

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences