From 81dd583e4ae89558f06b9138229ac16a46e9b197 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Tue, 7 Feb 2023 16:26:36 +0100 Subject: [PATCH] Add data in table 1 plus associated figure --- Manuscript/SRGGW.tex | 59 +++++++++++++++++++++++++++++++++++++++++-- Manuscript/fig4.pdf | Bin 0 -> 51521 bytes 2 files changed, 57 insertions(+), 2 deletions(-) create mode 100644 Manuscript/fig4.pdf diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index 5face8b..ca348ba 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -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} %%%%%%%%%%%%%%%%%%%%%% -%%% 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} diff --git a/Manuscript/fig4.pdf b/Manuscript/fig4.pdf new file mode 100644 index 0000000000000000000000000000000000000000..354a7ead5fdbeafd85e451479d900ee1e7623616 GIT binary patch literal 51521 zcmV)HK)t^uP((&8F)lR4?5av(28Y+-a|L}g=dWMv9IJ_>Vma%Ev{3V58Py-Tm=I+h(c=dUyNVM zhTzia#~eLb_wyg~`Hx-y_}70vyHs$aa{QRL^LOWe&o1P%JIC@-mLKa;KmPT9ef;g; zx(i=y#$ECczE?Tl>lZit&2G)dk7dQrmmjtIHv7kN-uuY^K)-%_+$W%5V z`5>~M|EfgRT8u2ysvFf^Q2nv&1m;~&Uw-WCOr$Ku2q*W6WPW2H_*)`0>G88=@D!{$ z5X#}X8b}WFQMfJuS@+$@wBtsAN+xuEg>B|VwFa`R`k7z;?ES1em(4)Iy91bJ2tq#B z?G@vELK8nTka@yw_8-T=*Vxa0o&6wE0$BxMc}+s7PMwe@LEbkCKM?HTLYAcxsk@Ms 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