Time-Dependent Density Functional Theory

Volume 706 of the series Lecture Notes in Physics pp 463-477

Kohn-Sham Master Equation Approach to Transport Through Single Molecules

  • R. Gebauer
  • , K. Burke
  • , R. Car

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In recent years it has become possible to study experimentally charge transport through single molecules [Nitzan 2003]. Typically, the devices in which such experiments can be realized consist of metal-molecule-metal junctions, where two metallic leads are connected by some molecule. Such junctions are expected to be at the basis of future molecular-based electronic devices. But apart from technological applications, these experiments can also be taken as a basis for understanding electron tunneling in general.