Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Practical $GW$ scheme for electronic structure of 3$d$-transition-metal
  monoxide anions: ScO$^{-}$, TiO$^{-}$, CuO$^{-}$, and ZnO$^{-}$   The $GW$ approximation to many-body perturbation theory is a reliable tool
for describing charged electronic excitations, and it has been successfully
applied to a wide range of extended systems for several decades using a
plane-wave basis. However, the $GW$ approximation has been used to test limited
spectral properties of a limited set of finite systems (e.g. frontier orbital
energies of closed-shell $sp$ molecules) only for about a decade using a
local-orbital basis. Here, we calculate the quasiparticle spectra of closed-
and open-shell molecular anions with partially and completely filled 3$d$
shells (shallow and deep 3$d$ states, respectively), ScO$^{-}$, TiO$^{-}$,
CuO$^{-}$, and ZnO$^{-}$, using various levels of $GW$ theory, and compare them
to experiments to evaluate the performance of the $GW$ approximation on the
electronic structure of small molecules containing 3$d$ transition metals. We
find that the $G$-only eigenvalue self-consistent $GW$ scheme with $W$ fixed to
the PBE level ($G_{n}W_{0}$@PBE), which gives the best compromise between
accuracy and efficiency for solids, also gives good results for both localized
($d$) and delocalized ($sp$) states of 3$d$-transition-metal oxide molecules.
The success of $G_{n}W_{0}$@PBE in predicting electronic excitations in these
systems reasonably well is likely due to the fortuitous cancellation effect
between the overscreening of the Coulomb interaction by PBE and the
underscreening by the neglect of vertex corrections. Together with the absence
of the self-consistent field convergence error (e.g. spin contamination in
open-shell systems) and the $GW$ multi-solution issue, the $G_{n}W_{0}$@PBE
scheme gives the possibility to predict the electronic structure of complex
real systems (e.g. molecule-solid and $sp$-$d$ hybrid systems) accurately and
efficiently.

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The categories of this paper are: supr-con
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The categories of this paper are: nucl-th
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The categories of this paper are: hep-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-fin
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The categories of this paper are: chem-ph
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The categories of this paper are: math-ph
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The categories of this paper are: bayes-an
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The categories of this paper are: quant-ph
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The categories of this paper are: chao-dyn
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The categories of this paper are: hep-th
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The categories of this paper are: adap-org
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The categories of this paper are: hep-lat
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The categories of this paper are: nucl-ex
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The categories of this paper are: astro-ph