"The flow of molecular orbitals driven by gate or bias voltage

in transport calculations based on density functional theory"

abstract:

The charge transport through single molecules is controlled by

the shape and energy of individual molecular orbitals. Both of these

parameters are modified, they "flow", if a bias voltage or an external gate voltage is applied. This orbital flow can have a pronounced impact on the measured I-V characteristics, for instance a negative differential conductance.

In our presentation, we will report about two case studies benzene (BDT) and bipyridine. It will be demonstrated, that in particular in the second case the DFT-based level flow is seriously impaired by artifacts of LDA and GGA functionals.