Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Automation methodologies and large-scale validation for $GW$, towards
  high-throughput $GW$ calculations   The search for new materials, based on computational screening, relies on
methods that accurately predict, in an automatic manner, total energy,
atomic-scale geometries, and other fundamental characteristics of materials.
Many technologically important material properties directly stem from the
electronic structure of a material, but the usual workhorse for total energies,
namely density-functional theory, is plagued by fundamental shortcomings and
errors from approximate exchange-correlation functionals in its prediction of
the electronic structure. At variance, the $GW$ method is currently the
state-of-the-art {\em ab initio} approach for accurate electronic structure. It
is mostly used to perturbatively correct density-functional theory results, but
is however computationally demanding and also requires expert knowledge to give
accurate results. Accordingly, it is not presently used in high-throughput
screening: fully automatized algorithms for setting up the calculations and
determining convergence are lacking. In this work we develop such a method and,
as a first application, use it to validate the accuracy of $G_0W_0$ using the
PBE starting point, and the Godby-Needs plasmon pole model
($G_0W_0^\textrm{GN}$@PBE), on a set of about 80 solids. The results of the
automatic convergence study utilized provides valuable insights. Indeed, we
find correlations between computational parameters that can be used to further
improve the automatization of $GW$ calculations. Moreover, we find that
$G_0W_0^\textrm{GN}$@PBE shows a correlation between the PBE and the
$G_0W_0^\textrm{GN}$@PBE gaps that is much stronger than that between $GW$ and
experimental gaps. However, the $G_0W_0^\textrm{GN}$@PBE gaps still describe
the experimental gaps more accurately than a linear model based on the PBE
gaps.

31
The categories of this paper are: ao-sci
12
The categories of this paper are: nucl-th
0
The categories of this paper are: hep-ph
35
The categories of this paper are: mtrl-th
36
The categories of this paper are: cmp-lg
22
The categories of this paper are: chao-dyn
34
The categories of this paper are: chem-ph
7
The categories of this paper are: hep-th
29
The categories of this paper are: funct-an
23
The categories of this paper are: solv-int
19
The categories of this paper are: eess
24
The categories of this paper are: dg-ga
13
The categories of this paper are: quant-ph
33
The categories of this paper are: plasm-ph
2
The categories of this paper are: math
16
The categories of this paper are: stat