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Dynamical correction to linear kohn-sham conductances from static density functional theory

AuthorsKurth, S.; Stefanucci, Gianluca
Issue Date2013
PublisherAmerican Physical Society
CitationPhysical Review Letters 111: 030601 (2013)
AbstractFor molecules weakly coupled to leads the exact linear Kohn-Sham (KS) conductance can be orders of magnitude larger than the true linear conductance due to the lack of dynamical exchange-correlation (xc) corrections. In this work we show how to incorporate dynamical effects in KS transport calculations. The only quantity needed is the static xc potential in the molecular junction. Our scheme provides a comprehensive description of Coulomb blockade without breaking the spin symmetry. This is explicitly demonstrated in single-wall nanotubes where the corrected conductance is in good agreement with experimental data whereas the KS conductance fails dramatically. © 2013 American Physical Society.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.111.030601
Identifiersdoi: 10.1103/PhysRevLett.111.030601
issn: 0031-9007
e-issn: 1079-7114
Appears in Collections:(CFM) Artículos
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