Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics.

  title={Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics.},
  author={Jiawei Peng and Yu Xie and Deping Hu and Zhenggang Lan},
  journal={The Journal of chemical physics},
  volume={150 16},
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the results of the exact full quantum dynamics. Different implementation details and some derivative approaches were examined. As expected, it is better to perform the trajectory surface hopping calculations in the spin-adiabatic representation or by the local… 
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