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Initial conditions for surface hopping trajectories from the VSCF-Wigner distribution.

R Cvjetinović1,2, J Odavić3,4, R Ćosić5

  • 1Division of Physical Chemistry, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia.

The Journal of Chemical Physics
|March 16, 2026
PubMed
Summary

This study introduces a new sampling method for trajectory surface hopping (TSH) simulations, using vibrational self-consistent field (VSCF) theory. This approach improves initial condition sampling in photochemical simulations, especially for anharmonic systems.

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