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Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic

Jianfeng Lu1, Zhennan Zhou1

  • 1Department of Mathematics, Duke University, Box 90320, Durham, North Carolina 27708, USA.

The Journal of Chemical Physics
|October 27, 2016
PubMed
Summary

This study introduces an improved sampling method for the frozen Gaussian approximation with surface hopping (FGA-SH) to better simulate quantum dynamics. The new approach enhances accuracy in modeling non-adiabatic processes.

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