From d5fcf84842a3a2ed4fda776cb0fe3e371424d141 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 10 Mar 2023 13:40:16 +0100 Subject: [PATCH] ready to submit --- Manuscript/SRGGW.tex | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index 48af9b2..6ffb26d 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -735,7 +735,7 @@ In addition, the plateau is reached for larger values of $s$ in comparison to Fi Now turning to lithium hydride, \ce{LiH} (see middle panel of Fig.~\ref{fig:fig4}), we see that the qs$GW$ IP is actually worse than the fairly accurate HF value. However, SRG-qs$GW$ does not suffer from the same problem and improves slightly the accuracy as compared to HF. -Finally, we also consider the evolution with respect to $s$ of the principal EA of \ce{F2} displayed in the right panel of Fig.~\ref{fig:fig4}. +Finally, we also consider the evolution with respect to $s$ of the principal EA of \ce{F2} that is displayed in the right panel of Fig.~\ref{fig:fig4}. The HF value is largely underestimating the $\Delta$CCSD(T) reference. Performing a qs$GW$ calculation on top of it brings a quantitative improvement by reducing the error from \SI{-2.03}{\eV} to \SI{-0.24}{\eV}. The SRG-qs$GW$ EA (absolute) error is monotonically decreasing from the HF value at $s=0$ to an error close to the qs$GW$ one at $s\to\infty$. @@ -768,7 +768,7 @@ The SRG-qs$GW$ EA (absolute) error is monotonically decreasing from the HF value %%% %%% %%% %%% Table \ref{tab:tab1} shows the principal IP of the 50 molecules considered in this work computed at various levels of theory. -As mentioned previously, the HF approximation overestimates the IPs with a mean signed error (MSE) of \SI{0.56}{\eV} and a mean absolute error (MAE) of \SI{0.69}{\eV}. +As previously mentioned, the HF approximation overestimates the IPs with a mean signed error (MSE) of \SI{0.56}{\eV} and a mean absolute error (MAE) of \SI{0.69}{\eV}. Performing a $G_0W_0$ calculation on top of this mean-field starting point, $G_0W_0$@HF, reduces by more than a factor two the MSE and MAE, \SI{0.29}{\eV} and \SI{0.33}{\eV}, respectively. However, there are still outliers with large errors. For example, the IP of \ce{N2} is overestimated by \SI{1.56}{\eV}, a large discrepancy that is due to the HF starting point.