Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles.

@article{Stein2009PredictionOC,
  title={Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles.},
  author={T. Stein and L. Kronik and R. Baer},
  journal={The Journal of chemical physics},
  year={2009},
  volume={131 24},
  pages={
          244119
        }
}
  • T. Stein, L. Kronik, R. Baer
  • Published 2009
  • Chemistry, Medicine
  • The Journal of chemical physics
  • We study the description of charge-transfer excitations in a series of coumarin-based donor-bridge-acceptor dyes. We show that excellent predictive power for the excitation energies and oscillator strengths in these systems is obtained by using a range-separated hybrid functional within the generalized Kohn-Sham approach to time-dependent density functional theory. Key to this success is a step for tuning the range separation parameter from first principles. We explore different methods for… CONTINUE READING

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