Table 1 Comparison of the computed and measured conductances from several theories and experiments

From: Current-constrained density-matrix theory to calculate molecular conductivity with increased accuracy

Source

Conductance (G0)

DFT/tightbinding24

0.058

NEGF-DFT(PZ)20

0.57

NEGF-DFT(MO6)21

0.25

NEGF-DFT(B3LYP)21

0.21

Expt25

0.011

Expt48

0.01–0.015

Expt26

0.01

Expt27

0.01

Expt29

0.01–0.08

2-RDM(present)

0.0102

  1. While previous theoretical studies overpredict the conductance, both the 2-RDM method and the majority of experiments predict a conductance of ≈0.011 G0 for 1,4-benzenedithiol with gold leads where 1 G0 = 2e2/ħ
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