The conductance of molecular wires and DFT based transport calculations

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dc.creatorEvers, F.
dc.creatorWeigend, F.
dc.creatorKoentopp, M.
dc.date2003-12-04
dc.date.accessioned2026-07-07T02:55:12Z
dc.date.available2026-07-07T02:55:12Z
dc.descriptionThe experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders of magnitude. To address this puzzle we have analyzed the regime within which the approximations made in these calculations are valid. Our results suggest that a standard step in DFT based transport calculations, namely approximating the exchange-correlation potential in quasistatic nonequilibrium by its standard equilibrium expression, is not justified at weak coupling. We propose, that the breakdown of this approximation is the most important source for overestimating the width of the experimentally observed conductance peak and therefore also of the zero bias conductance. We present a numerical study on the conductance of the organic molecule that has recently been studied experimentally by Reichert et. al. (PRL 88, 176804 (2002)) that fully agrees with this conclusion.
dc.description9 pages, 7 postscript figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0312122
dc.identifierhttp://arxiv.org/abs/cond-mat/0312122
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/22850
dc.subjectMesoscale and Nanoscale Physics
dc.titleThe conductance of molecular wires and DFT based transport calculations
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