Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

@article{Souza2013ConstrainedDFTMF,
  title={Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces},
  author={A. M. C. Souza and Ivan Rungger and Chaitanya Das Pemmaraju and Udo Schwingenschloegl and Stefano Sanvito},
  journal={Physical Review B},
  year={2013},
  volume={88},
  pages={165112}
}
We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, appliedheretobenzeneonLi(100),allowsustoevaluatecharge-transferenergies,aswellasthespatialdistribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate… 

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