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Pierre-Francois Loos 2023-03-10 13:40:16 +01:00
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Manuscript/SRGGW.tex
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@ -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
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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.