Applied Physics and Materials Science

Two different approaches to describe the transport properties of single molecules:

1.To study steady-state transport, a combination of density functional theory (DFT) with Greens function techniques has been developed and widely used by several groups and can now be considered the standard ab-initio technique to calculate the current-voltage (IV) characteristics of single molecules sandwiched between two "semi-infinite" metallic leads.

2.The second approach pursued in our group focuses on time-dependent phenomena. The Landauer-plus-DFT approach, by construction, inherits the main assumption of the Landauer formalism that for a system driven out of equilibrium by a dc bias, a steady current will eventually be achieved. In other words, the dynamical formation of a steady state does not follow from the formalism but rather constitutes an assumption.