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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/SRGGW

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Pierre-Francois Loos 2023-02-14 08:46:55 -05:00
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Manuscript/SRGGW.tex
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@ -722,13 +722,13 @@ However, as we will see in the next subsection these are just particular molecul
Also, the SRG-qs$GW_\TDA$ is better than qs$GW_\TDA$ in the three cases of Fig.~\ref{fig:fig3} but this is the other way around.
Therefore, it seems that the effect of the TDA can not be systematically predicted.
\begin{table}
\caption{First ionization potential in eV calculated using $\Delta$CCSD(T) (reference), HF, $G_0W_0$@HF, qs$GW$ and SRG-qs$GW$. The statistical descriptors are computed for the errors with respect to the reference. \ANT{Maybe change the values of SRG with the one for s=1000}}
\begin{table*}
\caption{First ionization potential (left) and first electron attachment (right) in eV calculated using $\Delta$CCSD(T) (reference), HF, $G_0W_0$@HF, qs$GW$ and SRG-qs$GW$. The statistical descriptors are computed for the errors with respect to the reference. \ANT{Maybe change the values of SRG with the one for s=1000}}
\label{tab:tab1}
\begin{ruledtabular}
\begin{tabular}{lddddd}
Mol. & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} \\
& & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} \\
\begin{tabular}{l|ddddd|ddddd}
Mol. & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} \\
& \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} & \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} \\
\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 \\
@ -751,7 +751,38 @@ Therefore, it seems that the effect of the TDA can not be systematically predict
\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 \\
\ce{O3} & 12.85 & 13.29 & 13.56 & 13.34 & 13.27 \\
\ce{C2H2} & & & & & & & & & & \\
\ce{NCH} & & & & & & & & & & \\
\ce{B2H6} & & & & & & & & & & \\
\ce{H2CO} & & & & & & & & & & \\
\ce{C2H4} & & & & & & & & & & \\
\ce{SiH4} & & & & & & & & & & \\
\ce{PH3} & & & & & & & & & & \\
\ce{CH4O} & & & & & & & & & & \\
\ce{H2NNH2} & & & & & & & & & & \\
\ce{HOOH} & & & & & & & & & & \\
\ce{KH} & & & & & & & & & & \\
\ce{Na2} & & & & & & & & & & \\
\ce{HN3} & & & & & & & & & & \\
\ce{CO2} & & & & & & & & & & \\
\ce{PN} & & & & & & & & & & \\
\ce{CH2O2} & & & & & & & & & & \\
\ce{C4} & & & & & & & & & & \\
\ce{C3H6} & & & & & & & & & & \\
\ce{C2H3F} & & & & & & & & & & \\
\ce{C2H4O} & & & & & & & & & & \\
\ce{C2H6O} & & & & & & & & & & \\
\ce{C3H8} & & & & & & & & & & \\
\ce{NaCl} & & & & & & & & & & \\
\ce{P2} & & & & & & & & & & \\
\ce{F2Mg} & & & & & & & & & & \\
\ce{OCS} & & & & & & & & & & \\
\ce{SO2} & & & & & & & & & & \\
\ce{C2H3Cl} & & & & & & & & & & \\
\hline
& \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} \\
& \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} & \multicolumn{1}{c}{(Reference)} & & \multicolumn{1}{c}{$\eta=\num{e-3}$} & \multicolumn{1}{c}{$\eta=\num{e-1}$} & \multicolumn{1}{c}{$s=\num{e2}$} \\
\hline
MSE & & 0.64 & 0.26 & 0.24 & 0.17 \\
MAE & & 0.74 & 0.32 & 0.25 & 0.19 \\
@ -760,7 +791,7 @@ Therefore, it seems that the effect of the TDA can not be systematically predict
Max & & 2.35 & 1.56 & 0.56 & 0.42 \\
\end{tabular}
\end{ruledtabular}
\end{table}
\end{table*}
%%%%%%%%%%%%%%%%%%%%%%
\subsection{Statistical analysis}