Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Scalable Molecular GW Calculations: Valence and Core Spectra   We present a scalable implementation of the $GW$ approximation using Gaussian
atomic orbitals to study the valence and core ionization spectroscopies of
molecules. The implementation of the standard spectral decomposition approach
to the screened Coulomb interaction, as well as a contour deformation method
are described. We have implemented both of these approaches using the robust
variational fitting approximation to the four-center electron repulsion
integrals. We have utilized the MINRES solver with the contour deformation
approach to reduce the computational scaling by one order of magnitude. A
complex heuristic in the quasiparticle equation solver further allows a
speed-up of the computation of core and semi-core ionization energies.
Benchmark tests using the GW100 and CORE65 datasets and the carbon 1{\it s}
binding energy of the well-studied ethyl trifluoroacetate, or ESCA molecule,
were performed to validate the accuracy of our implementation. We also
demonstrate and discuss the parallel performance and computational scaling of
our implementation using a range of water clusters of increasing size.

19
The categories of this paper are: eess
1
The categories of this paper are: cs
8
The categories of this paper are: hep-ex
22
The categories of this paper are: chao-dyn
24
The categories of this paper are: dg-ga
11
The categories of this paper are: hep-lat
25
The categories of this paper are: patt-sol
7
The categories of this paper are: hep-th
20
The categories of this paper are: acc-phys
21
The categories of this paper are: adap-org
14
The categories of this paper are: math-ph
35
The categories of this paper are: mtrl-th
15
The categories of this paper are: nucl-ex
10
The categories of this paper are: q-bio
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas