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={Tamar Stein and Leeor Kronik and Roi Baer},
  journal={The Journal of chemical physics},
  year={2009},
  volume={131 24},
  pages={244119}
}
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

From This Paper

Figures, tables, and topics from this paper.

Citations

Publications citing this paper.
Showing 1-10 of 31 extracted citations

Accurate description of the electronic structure of organic semiconductors by GW methods.

Journal of physics. Condensed matter : an Institute of Physics journal • 2017
View 2 Excerpts

Similar Papers

Loading similar papers…