An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine

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dc.creatorSchnurpfeil, Alexander
dc.creatorSong, Bo
dc.creatorAlbrecht, Martin
dc.date2005-10-10
dc.date.accessioned2026-07-07T06:44:12Z
dc.date.available2026-07-07T06:44:12Z
dc.descriptionWe present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green's function formalism. Our procedure is demonstrated for a dithiolethine molecule between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.
dc.description2 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0510211
dc.identifierhttp://arxiv.org/abs/cond-mat/0510211
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/102701
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleAn ab initio non-equilibrium Green's function approach to charge transport: dithiolethine
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