Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Effects of self-interaction corrections on the transport properties of
  phenyl-based molecular junctions   In transport calculations for molecular junctions based on density functional
theory the choice of exchange and correlation functional may dramatically
affect the results. In particular local and semi-local functionals tend to
over-delocalize the molecular levels thus artificially increasing their
broadening. In addition the same molecular levels are usually misplaced with
respect to the Fermi level of the electrodes. These shortfalls are reminiscent
of the inability of local functionals to describe Mott-Hubbard insulators, but
they can be corrected with a simple and computationally undemanding
self-interaction correction scheme. We apply such a scheme, as implemented in
our transport code Smeagol, to a variety of phenyl-based molecular junctions
attached to gold electrodes. In general the corrections reduce the current,
since the resonant Kohn-Sham states of the molecule are shifted away from the
contact Fermi level. In contrast, when the junction is already described as
insulating by local exchange and correlation potentials, the corrections are
minimal and the I-V is only weakly modified.

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The categories of this paper are: hep-ex
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The categories of this paper are: nucl-th
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The categories of this paper are: chao-dyn
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The categories of this paper are: nlin
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The categories of this paper are: q-bio
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The categories of this paper are: astro-ph
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The categories of this paper are: solv-int
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The categories of this paper are: comp-gas
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The categories of this paper are: physics
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The categories of this paper are: gr-qc
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The categories of this paper are: alg-geom
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The categories of this paper are: bayes-an
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The categories of this paper are: stat
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The categories of this paper are: mtrl-th
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The categories of this paper are: atom-ph
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The categories of this paper are: math-ph