Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Mn Dimer can be Described Accurately with Density Functional
  Calculations when Self-interaction Correction is Applied   Qualitatively incorrect results are obtained for the Mn dimer in density
functional theory calculations using the generalized gradient approximation
(GGA) and similar results are obtained from local density and meta-GGA
functionals. The coupling is predicted to be ferromagnetic rather than
antiferromagnetic and the bond between the atoms is predicted to be an order of
magnitude too strong and about an {\AA}ngstr{\o}m too short. Explicit,
self-interaction correction (SIC) applied to a commonly used GGA energy
functional, however, provides close agreement with both experimental data and
high-level, multi-reference wave function calculations. These results show that
the failure is not due to strong correlation but rather the single electron
self-interaction that is necessarily introduced in estimates of the classical
Coulomb and exchange-correlation energy when only the total electron density is
used as input. The corrected functional depends explicitly on the orbital
densities and can, therefore, avoid the introduction of self-Coulomb
interaction. The error arises because of over-stabilization of bonding
$d$-states in the minority spin channel resulting from an overestimate of the
$d$-electron self-interaction in the semi-local exchange-correlation
functionals. Since the computational effort in the self-interaction corrected
calculations scales with system size in the same way as for regular semi-local
functional calculations, this approach provides a way to calculate properties
of Mn nanoclusters as well as biomolecules and extended solids where Mn dimers
and larger cluster are present, while multi-reference wave function
calculations can only be applied to small systems.

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The categories of this paper are: math-ph
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The categories of this paper are: stat
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The categories of this paper are: gr-qc
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The categories of this paper are: q-bio
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The categories of this paper are: hep-lat
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The categories of this paper are: supr-con
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The categories of this paper are: bayes-an
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The categories of this paper are: funct-an
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The categories of this paper are: q-fin
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The categories of this paper are: cond-mat
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The categories of this paper are: econ
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The categories of this paper are: cmp-lg
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The categories of this paper are: hep-ph
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The categories of this paper are: hep-ex
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The categories of this paper are: atom-ph
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The categories of this paper are: patt-sol