Quantitative current-voltage characteristics in molecular junctions from first principles.

@article{Darancet2012QuantitativeCC,
  title={Quantitative current-voltage characteristics in molecular junctions from first principles.},
  author={Pierre T. Darancet and Jonathan R. Widawsky and Hyoung Joon Choi and Latha Venkataraman and Jeffrey B. Neaton},
  journal={Nano letters},
  year={2012},
  volume={12 12},
  pages={
          6250-4
        }
}
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy. Parameter-free many-electron self-energy corrections to DFT Kohn-Sham eigenvalues are demonstrated to lead to excellent agreement with experiments at finite bias, improving upon order-of-magnitude errors in currents obtained with standard DFT approaches. We… 
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