Add data in table 1 plus associated figure

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Antoine Marie 2023-02-07 16:26:36 +01:00
parent 9b51a663c0
commit 81dd583e4a
2 changed files with 57 additions and 2 deletions

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@ -620,7 +620,7 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s
\label{sec:flow_param_dep}
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%%% FIG 1 %%%
%%% FIG 2 %%%
\begin{figure}
\centering
\includegraphics[width=\linewidth]{fig2.pdf}
@ -631,7 +631,7 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s
\end{figure}
%%% %%% %%% %%%
%%% FIG 2 %%%
%%% FIG 3 %%%
\begin{figure*}
\centering
\includegraphics[width=\linewidth]{fig3.pdf}
@ -701,6 +701,61 @@ The test set considered in this study is composed of the GW20 set of molecules i
This set is made of the 20 smallest atoms and molecules of the GW100 benchmark set. \cite{vanSetten_2015}
In addition, the MgO and O3 molecules (which are part of GW100 as well) has been added to the test set because they are known to be difficult to be plagued by intruder states. \cite{vanSetten_2015,Forster_2021}
\begin{table}
\centering
\caption{Add caption}
\label{tab:tab1}
\begin{tabular}{lccccc}
\hline
\hline
molecule & $\Delta$CCSD(T) & HF & $G_0W_0$@HF & qs$GW$ & SRG-qs$GW$ \\
& & & $\eta=0.001$ & $\eta=0.1$ & $s=100$ \\
\hline
\ce{He} & 24.54 & 24.98 & 24.59 & 24.58 & 24.54 \\
\ce{Ne} & 21.47 & 23.15 & 21.46 & 21.83 & 21.59 \\
\ce{H2} & 16.40 & 16.16 & 16.49 & 16.45 & 16.45 \\
\ce{Li2} & 5.25 & 4.96 & 5.38 & 5.40 & 5.37 \\
\ce{LiH} & 8.02 & 8.21 & 8.22 & 8.25 & 8.15 \\
\ce{HF} & 16.15 & 17.69 & 16.25 & 16.45 & 16.34 \\
\ce{Ar} & 15.60 & 16.08 & 15.71 & 15.61 & 15.63 \\
\ce{H2O} & 12.69 & 13.88 & 12.90 & 12.98 & 12.88 \\
\ce{LiF} & 11.47 & 12.91 & 11.40 & 11.75 & 11.58 \\
\ce{HCl} & 12.67 & 12.98 & 12.78 & 12.77 & 12.72 \\
\ce{BeO} & 9.95 & 10.45 & 9.74 & 10.32 & 10.18 \\
\ce{CO} & 13.99 & 15.11 & 14.80 & 14.34 & 14.33 \\
\ce{N2} & 15.54 & 16.68 & 17.10 & 15.93 & 15.91 \\
\ce{CH4} & 14.39 & 14.83 & 14.76 & 14.67 & 14.63 \\
\ce{BH3} & 13.31 & 13.59 & 13.68 & 13.62 & 13.59 \\
\ce{NH3} & 10.91 & 11.69 & 11.21 & 11.18 & 11.10 \\
\ce{BF} & 11.14 & 11.04 & 11.34 & 11.19 & 11.17 \\
\ce{BN} & 12.05 & 11.55 & 11.76 & 11.89 & 11.90 \\
\ce{SH2} & 10.39 & 10.49 & 10.51 & 10.50 & 10.45 \\
\ce{F2} & 15.81 & 18.15 & 16.35 & 16.27 & 16.22 \\
\ce{MgO} & 7.97 & 8.75 & 8.40 & 8.54 & 8.36 \\
\ce{O3} & 12.85 & 13.29 & 13.56 & 13.34 & 13.27 \\
\hline
MSE & & 0.64 & 0.26 & 0.24 & 0.17 \\
MAE & & 0.74 & 0.32 & 0.25 & 0.19 \\
Min & & -0.50 & -0.29 & -0.16 & -0.15 \\
Max & & 2.35 & 1.56 & 0.56 & 0.42 \\
\hline
\hline
\end{tabular}
\end{table}
%%% FIG 4 %%%
\begin{figure*}
\centering
\includegraphics[width=\linewidth]{fig4.pdf}
\caption{
Add caption
\label{fig:fig4}}
\end{figure*}
%%% %%% %%% %%%
%=================================================================%
\section{Conclusion}
\label{sec:conclusion}

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