Berlin 2005 – scientific programme

Parts | Days | Selection | Search | Downloads | Help

TT: Tiefe Temperaturen

TT 33: Transport - Nanoelectronics III: Molecular Electronics

TT 33.13: Talk

Tuesday, March 8, 2005, 17:15–17:30, TU H3027

Transport calculations for single molecules based on density functional theory: some fundamentals — •F. Evers¹, K. Burke², and R. Gaudoin² — ¹Institut für Nanotechnologie, Forschungszentrum Karlsuhe, 76021 Karlsruhe, Germany — ²Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway NJ 08854

In principle, the use of time dependent density functional theory (TDDFT) allows for exact calculations of the linear and non-linear density and current response of interacting many-body systems. An important application of this method are transport calculations for single molecules. In practice, one is forced to make approximations for the exchange correlation (XC) functional employed which then can put serious limits to the accuracy of TDDFT calculations. We will discuss artifacts that can occur if the non-equilibrium XC-functional is replaced by the equilibrium one. A formalism will be proposed that allows to include the XC-functional in the hydrodynamic approximation (Vignale and Kohn) into the standard DFT-approach to transport.