Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes.

@article{Kreisbeck2014ScalableHA,
  title={Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes.},
  author={Christoph Kreisbeck and Tobias Kramer and Al{\'a}n Aspuru-Guzik},
  journal={Journal of chemical theory and computation},
  year={2014},
  volume={10 9},
  pages={4045-54}
}
The accurate simulation of excitonic energy transfer in molecular complexes with coupled electronic and vibrational degrees of freedom is essential for comparing excitonic system parameters obtained from ab initio methods with measured time-resolved spectra. Several exact methods for computing the exciton dynamics within a density-matrix formalism are known but are restricted to small systems with less than 10 sites due to their computational complexity. To study the excitonic energy transfer… CONTINUE READING
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