From 26553e3ab2d8119ec35a5faef8d77530325575fa Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 3 Oct 2019 22:44:04 +0200 Subject: [PATCH] start comp details --- Manuscript/GW-srDFT.tex | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/Manuscript/GW-srDFT.tex b/Manuscript/GW-srDFT.tex index 14b5732..5b9d81c 100644 --- a/Manuscript/GW-srDFT.tex +++ b/Manuscript/GW-srDFT.tex @@ -396,6 +396,13 @@ At least in the weakly correlated regime where a clear QP solution exists, we be \section{Computational details} \label{sec:compdetails} %%%%%%%%%%%%%%%%%%%%%%%% +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}