Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Hybrid-DFT+V$_w$ method for accurate band structure of correlated
  transition metal compounds: the case of cerium dioxide   Hybrid functionals' non-local exchange-correlation potential contains a
derivative discontinuity that improves on standard semi-local density
functional theory (DFT) band gaps. Moreover, by careful parameterization,
hybrid functionals can provide self-interaction reduced description of selected
states. On the other hand, the uniform description of all the electronic states
of a given system is a know drawback of these functionals that causes varying
accuracy in the description of states with different degrees of localization.
This limitation can be remedied by the orbital dependent exact exchange
extension of hybrid functionals; the hybrid-DFT+V$_w$ method [V. Iv{\'a}dy, et
al., Phys. Rev. B 90, 035146 (2014)]. Based on the analogy of quasi-particle
equations and hybrid-DFT single particle equations, here we demonstrate that
parameters of hybrid-DFT+V$_w$ functional can be determined from approximate
quasi-particle spectra. The proposed technique leads to a reduction of
self-interaction and provides improved description for both $s$ / $p$ and $d$ /
$f$-electrons of the simulated system. The performance of our charge
self-consistent method is illustrated on the electronic structure calculation
of cerium dioxide where good agreement with both quasi-particle and
experimental spectra is achieved.

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The categories of this paper are: astro-ph
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The categories of this paper are: patt-sol
29
The categories of this paper are: funct-an
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The categories of this paper are: eess
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The categories of this paper are: gr-qc
26
The categories of this paper are: bayes-an
32
The categories of this paper are: atom-ph
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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: cmp-lg
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The categories of this paper are: math
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The categories of this paper are: q-fin
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The categories of this paper are: q-alg
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The categories of this paper are: ao-sci
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The categories of this paper are: math-ph