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On decoherence in surface hopping: The nonadiabaticity threshold.

Johan E Runeson1

  • 1Institute of Physics, University of Freiburg, 79104 Freiburg, Germany.

The Journal of Chemical Physics
|October 15, 2025
PubMed
Summary

This study introduces a new decoherence strategy for surface hopping simulations. By limiting decoherence to specific regions, it improves accuracy and avoids over-suppressing quantum effects.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Standard decoherence corrections in surface hopping can excessively suppress quantum coherence.
  • Accurate simulation of quantum dynamics requires proper treatment of decoherence.

Purpose of the Study:

  • To develop an efficient and safe method for accounting for decoherence in the fewest switches surface hopping (FSSH) approach.
  • To address the issue of over-suppression of coherence by standard decoherence corrections.

Main Methods:

  • Implementing a decoherence strategy restricted to regions of low nonadiabaticity.
  • Utilizing the dimensionless Massey parameter to identify these regions.
  • Applying a Gaussian overlap decoherence correction.

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Main Results:

  • The proposed method effectively accounts for decoherence without over-suppression.
  • Identified universal threshold values for the Massey parameter suitable across various systems.
  • Gaussian overlap decoherence correction in uncoupled regions yields more accurate populations compared to no correction.

Conclusions:

  • Restricting decoherence to regions of low nonadiabaticity is a robust strategy for FSSH.
  • The Massey parameter provides a reliable measure for implementing this restriction.
  • This approach enhances the accuracy of quantum dynamics simulations.