Pride, Prejudice, and Penury of ab initio transport calculations for single molecules

Original · EN

Recent progress in measuring the transport properties of individual molecules has triggered a substantial demand for ab initio transport calculations. Even though program packages are commercially available and placed on custom tailored to address this task, reliable information often is difficult and very time consuming to attain in the vast majority of cases, namely when the molecular conductance is much smaller than e²/h. The article recapitulates procedures for molecular transport calculations from the point of view of time-dependent density functional theory. Emphasis is describing the foundations of the ``standard method''. Pitfalls will be uncovered and the domain of applicability discussed.