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Efficient computation of adiabatic electronic populations in multi-mode vibronic systems: theory, implementation, and

Behnam Nikoobakht1, Horst Köppel, Etienne Gindensperger

  • 1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, INF 229, D-69120 Heidelberg, Germany.

The Journal of Chemical Physics
|September 25, 2012
PubMed
Summary

This study introduces an effective-mode formalism to efficiently calculate adiabatic electronic populations in multi-mode vibronic systems. The hierarchy-of-modes approach significantly speeds up computations, enabling accurate dynamics studies.

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