Dielectric embedding GW for weakly coupled molecule-metal interfaces.

  title={Dielectric embedding GW for weakly coupled molecule-metal interfaces.},
  author={Zhen-Fei Liu},
  journal={The Journal of chemical physics},
  volume={152 5},
  • Zhen-Fei Liu
  • Published 2 December 2019
  • Materials Science, Physics, Medicine
  • The Journal of chemical physics
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW approach within many-body perturbation theory is the state-of-the-art and can in principle yield accurate quasiparticle energy levels and interfacial level alignments that are in quantitative agreement with experiments. However, the interfaces are large… 
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