From bad32fe5c9c0c3d887a2c9afdb5ecfa758506715 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 22 Jul 2020 15:32:32 +0200 Subject: [PATCH] done with removing full --- BSEdyn.tex | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/BSEdyn.tex b/BSEdyn.tex index 0e52be7..4b0178d 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -741,7 +741,8 @@ The $GW$ calculations performed to obtain the screened Coulomb operator and the Perturbative $GW$ (or {\GOWO}) \cite{Hybertsen_1985a, Hybertsen_1986} quasiparticle energies are employed as starting points to compute the BSE neutral excitations. These quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation, and the entire set of orbitals is corrected. Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018}. -\titou{Comment on evGW.} +Note that, for the present (small) molecular systems, {\GOWO}@HF and ev$GW$@HF yield similar quasiparticle energies. +Moreover, {\GOWO} allows to avoid rather laborious iterations as well as the significant additional computational effort of ev$GW$. As one-electron basis sets, we employ the augmented Dunning family (aug-cc-pVXZ) defined with cartesian Gaussian functions. Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations. @@ -1072,6 +1073,7 @@ PFL thanks the European Research Council (ERC) under the European Union's Horizo This work was performed using HPC resources from GENCI-TGCC (Grant No.~2019-A0060801738) and CALMIP (Toulouse) under allocation 2020-18005. Funding from the \textit{``Centre National de la Recherche Scientifique''} is acknowledged. This study has been (partially) supported through the EUR grant NanoX No.~ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''.} +\titou{The authors would like to thank Elisa Rebolini for insightful discussions.} %%%%%%%%%%%%%%%%%%%%%%%% \section*{Data availability}