Applicability of the Wide-Band Limit in DFT-Based Molecular Transport Calculations

Article, Preprint English OPEN
Verzijl C.J.O.; Seldenthuis J.S.; Thijssen J.M.;
  • Publisher: American Institute of Physics
  • Journal: The Journal of Chemical Physics (issn: 00219606)
  • Publisher copyright policies & self-archiving
  • Related identifiers: doi: 10.1063/1.4793259
  • Subject: approximation theory | Green's function methods | ab initio calculations | density functional theory | Condensed Matter - Mesoscale and Nanoscale Physics

Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals ... View more
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