From f30ce1331a58d414c9e768c7e254960a36e814da Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 4 Jun 2020 22:13:52 +0200 Subject: [PATCH] Sec III OK --- Manuscript/BSE_JPCL.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Manuscript/BSE_JPCL.tex b/Manuscript/BSE_JPCL.tex index aedd97c..c26ab81 100644 --- a/Manuscript/BSE_JPCL.tex +++ b/Manuscript/BSE_JPCL.tex @@ -501,7 +501,7 @@ Such an underestimation of the fundamental gap leads to a similar underestimatio \EgOpt = E_1^{\Nel} - E_0^{\Nel} = \EgFun + \EB, \end{equation} where $\EB$ is the excitonic effect, that is, the stabilization implied by the attraction of the excited electron and its hole left behind (see Fig.~\ref{fig:gaps}). -Because of this, we have $\EgOpt < \EgFun$. +%Because of this, we have $\EgOpt < \EgFun$. Such a residual gap problem can be significantly improved by adopting xc functionals with a tuned amount of exact exchange \cite{Stein_2009,Kronik_2012} that yield a much improved KS gap as a starting point for the $GW$ correction. \cite{Bruneval_2013,Rangel_2016,Knight_2016} Alternatively, self-consistent schemes such as ev$GW$ and qs$GW$, \cite{Hybertsen_1986,Shishkin_2007,Blase_2011,Faber_2011,Faleev_2004,vanSchilfgaarde_2006,Kotani_2007,Ke_2011} where corrected eigenvalues, and possibly orbitals, are reinjected in the construction of $G$ and $W$, have been shown to lead to a significant improvement of the quasiparticle energies in the case of molecular systems, with the advantage of significantly removing the dependence on the starting point functional. \cite{Rangel_2016,Kaplan_2016,Caruso_2016}