Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: General embedded cluster protocol for accurate modeling of oxygen
  vacancies in metal-oxides   The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important
property of a metal-oxide, governing its performance in applications such as
fuel cells or heterogeneous catalysis. These defects are routinely studied with
density functional theory (DFT). However, it is well-recognized that standard
DFT formulations (e.g. the generalized gradient approximation) are insufficient
for modeling the Ov, requiring higher levels of theory. The embedded cluster
method offers a promising approach to compute $E_\textrm{Ov}$ accurately,
giving access to all electronic structure methods. Central to this approach is
the construction of quantum(-mechanically treated) clusters placed within
suitable embedding environments. Unfortunately, current approaches to
constructing the quantum clusters either require large system sizes, preventing
application of high-level methods, or require significant manual input,
preventing investigations of multiple systems simultaneously. In this work, we
present a systematic and general quantum cluster design protocol that can
determine small converged quantum clusters for studying the Ov in metal-oxides
with accurate methods such as local coupled cluster with single, double and
perturbative triple excitations [CCSD(T)]. We apply this protocol to study the
Ov in the bulk and surface planes of rutile TiO2 and rocksalt MgO, producing
the first accurate and well-converged determinations of $E_\textrm{Ov}$ with
this method. These reference values are used to benchmark exchange-correlation
functionals in DFT and we find that all studied functionals underestimate
$E_\textrm{Ov}$, with the average error decreasing along the rungs of Jacob's
ladder. This protocol is automatable for high-throughput calculations and can
be generalized to study other point defects or adsorbates.

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The categories of this paper are: funct-an
9
The categories of this paper are: nlin
6
The categories of this paper are: astro-ph
31
The categories of this paper are: ao-sci
37
The categories of this paper are: supr-con
17
The categories of this paper are: q-fin
35
The categories of this paper are: mtrl-th
22
The categories of this paper are: chao-dyn
21
The categories of this paper are: adap-org
36
The categories of this paper are: cmp-lg
10
The categories of this paper are: q-bio
20
The categories of this paper are: acc-phys
27
The categories of this paper are: comp-gas
5
The categories of this paper are: gr-qc
2
The categories of this paper are: math
18
The categories of this paper are: econ