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Pierre-Francois Loos 2019-10-03 22:44:04 +02:00
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Manuscript/GW-srDFT.tex
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@ -396,6 +396,13 @@ At least in the weakly correlated regime where a clear QP solution exists, we be
\section{Computational details} \section{Computational details}
\label{sec:compdetails} \label{sec:compdetails}
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All the geometries have been extracted from the GW100 set. \cite{vanSetten_2015}
Unless otherwise stated, all the {\GOWO} calculations have been performed with MOLGW developed by Bruneval and coworkers. \cite{Bruneval_2016a}
The HF, PBE and PBE0 calculations as well as the srLDA and srPBE basis set corrections have been computed with Quantum Package, \cite{QP2} which by default uses the SG-2 quadrature grid for the numerical integrations.
Frozen-core (FC) calculations are systematically performed.
The FC density-based correction is used consistently with the FC approximation in the {\GOWO} calculations.
The {\GOWO} quasiparticle energies have been obtained ``graphically'', i.e., by solving the non-linear, frequency-dependent quasiparticle equation (without linearization).
Moreover, the infinitesimal $\eta$ has been set to zero.
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
\section{Results and Discussion} \section{Results and Discussion}