A global investigation of excited state surfaces within time-dependent density-functional response theory.

@article{Wanko2004AGI,
  title={A global investigation of excited state surfaces within time-dependent density-functional response theory.},
  author={Marius Wanko and Marco Garavelli and Fernando Bernardi and Thomas A Niehaus and Thomas Frauenheim and Marcus Elstner},
  journal={The Journal of chemical physics},
  year={2004},
  volume={120 4},
  pages={1674-92}
}
This work investigates the capability of time-dependent density functional response theory to describe excited state potential energy surfaces of conjugated organic molecules. Applications to linear polyenes, aromatic systems, and the protonated Schiff base of retinal demonstrate the scope of currently used exchange-correlation functionals as local, adiabatic approximations to time-dependent Kohn-Sham theory. The results are compared to experimental and ab initio data of various kinds to attain… CONTINUE READING