Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems.

@article{Einsele2022LongrangeCF,
  title={Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems.},
  author={Richard Einsele and Joscha Hoche and Roland Mitri{\'c}},
  journal={The Journal of chemical physics},
  year={2022},
  volume={158 4},
  pages={
          044121
        }
}
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding density functional fragment molecular orbital method (FMO-LC-DFTB) with an excitonic Hamiltonian, which is constructed in the basis of locally excited and charge-transfer configuration state functions calculated for embedded monomers and dimers and accounts explicitly for the… 
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