@unpublished{Burkle2013Influ-26556,
  year={2013},
  title={Influence of vibrations on electron transport through nanoscale contacts},
  author={Bürkle, Marius and Viljas, Janne K. and Hellmuth, Thomas J. and Scheer, Elke and Weigend, Florian and Schön, Gerd and Pauly, Fabian}
}

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    <dc:creator>Pauly, Fabian</dc:creator>
    <dc:contributor>Scheer, Elke</dc:contributor>
    <dcterms:issued>2013</dcterms:issued>
    <dcterms:abstract xml:lang="eng">In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative of the Kohn-Sham operator with respect to nuclear displacements with coupled-perturbed Kohn-Sham theory to determine the derivative of the electronic density matrix. This allows us to efficiently compute accurate electron-vibration coupling constants. We apply our approach to describe inelastic electron tunneling spectra of metallic and molecular junctions. A gold junction bridged by an atomic chain is used to validate the developed method, reproducing established experimental and theoretical results. For octane-dithiol and octane-diamine single-molecule junctions we discuss the influence of the anchoring group and mechanical stretching on the inelastic electron tunneling spectra.</dcterms:abstract>
    <dc:creator>Viljas, Janne K.</dc:creator>
    <dc:creator>Weigend, Florian</dc:creator>
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    <dc:contributor>Schön, Gerd</dc:contributor>
    <dc:contributor>Hellmuth, Thomas J.</dc:contributor>
    <dc:creator>Scheer, Elke</dc:creator>
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    <dc:contributor>Bürkle, Marius</dc:contributor>
    <dc:creator>Hellmuth, Thomas J.</dc:creator>
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    <dc:contributor>Weigend, Florian</dc:contributor>
    <dc:contributor>Pauly, Fabian</dc:contributor>
    <dc:creator>Schön, Gerd</dc:creator>
    <dc:contributor>Viljas, Janne K.</dc:contributor>
    <dc:creator>Bürkle, Marius</dc:creator>
    <dcterms:title>Influence of vibrations on electron transport through nanoscale contacts</dcterms:title>
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