Fig. 2
Conductivities from theory and experiment. a The I–V curve from the constrained-current variational 2-RDM method (labeled 2-RDM) is compared with the I–V curves for 1,4-benzenedithiol with gold leads from a range of theoretical methods20,21,24 and experiment25. Many of the previous theoretical calculations yield currents that are 1–2 orders of magnitude larger than those from the experiment25; the current-constrained 2-RDM theory, in contrast, yields currents that match the experimental results26,27,28 for the range of available voltages. b Although the 2-RDM and experimental currents appear to be zero in a relative to previous predictions, the graph in b displays the base-10 log of the conductance as a function of the voltage, showing that the currents from the 2-RDM method are nonzero and essentially equivalent to those from the experiment
