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The dark side of DFT based transport calculations

Name: The dark side of DFT based transport calculations
Creator: Schmitteckert, P.
Keywords: ddc:500, Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), 0103 physical sciences, 500, FOS: Physical sciences, NATURAL sciences & mathematics, 01 natural sciences, info:eu-repo/classification/ddc/500

descriptionPublicationkeyboard_double_arrow_right Article , Preprint , Other literature type 01 Jan 2013Embargo end date: 01 Jan 2013 Germany English Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 15, page 15,845 (issn: 1463-9076, eissn: 1463-9084,

Authors: Schmitteckert, P.;

doi: 10.1039/c3cp51307f , 10.48550/arxiv.1302.3170

pmid: 23999968

arXiv: http://arxiv.org/abs/1302.3170

The dark side of DFT based transport calculations

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Abstract

We compare the conductance of an interacting ring of six lattice sites threaded by flux $��$ in a two terminal setup with the conductance of the corresponding Kohn-Sham particles. Based on symmetry considerations we can show that even within (lattice) Density Functional Theory employing the exact Functional the conductance of the Kohn-Sham particles is exactly zero, while the conductance of the physical system is close to the unitary limit. We show that this fundamental problem might be solved by extending the standard DFT scheme.

4 pages, 5 figures

Country

Germany

Related Organizations

Karlsruhe Institute of Technology
Germany

Keywords

ddc:500, Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), 500, FOS: Physical sciences, NATURAL sciences & mathematics, info:eu-repo/classification/ddc/500

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