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small corrections in table + proposed new TDA notations

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Pierre-Francois Loos 2023-02-08 21:19:12 +01:00
parent 57fdae01b9
commit 2133d8ae06
1 changed files with 9 additions and 12 deletions
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Manuscript/SRGGW.tex
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@ -708,12 +708,10 @@ Therefore, it seems that the effect of the TDA can not be systematically predict
\centering \centering
\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.} \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.}
\label{tab:tab1} \label{tab:tab1}
\begin{ruledtabular}
\begin{tabular}{lccccc} \begin{tabular}{lccccc}
\hline Mol. & $\Delta$CCSD(T) & HF & $G_0W_0$@HF & qs$GW$ & SRG-qs$GW$ \\
\hline & & & $\eta=\num{e-3}$ & $\eta=\num{e-1}$ & $s=\num{e2}$ \\
molecule & $\Delta$CCSD(T) & HF & $G_0W_0$@HF & qs$GW$ & SRG-qs$GW$ \\
& & & $\eta=0.001$ & $\eta=0.1$ & $s=100$ \\
\hline \hline
\ce{He} & 24.54 & 24.98 & 24.59 & 24.58 & 24.54 \\ \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{Ne} & 21.47 & 23.15 & 21.46 & 21.83 & 21.59 \\
@ -743,9 +741,8 @@ Therefore, it seems that the effect of the TDA can not be systematically predict
SDE & & 0.71 & 0.39 & 0.18 & 0.15 \\ SDE & & 0.71 & 0.39 & 0.18 & 0.15 \\
Min & & -0.50 & -0.29 & -0.16 & -0.15 \\ Min & & -0.50 & -0.29 & -0.16 & -0.15 \\
Max & & 2.35 & 1.56 & 0.56 & 0.42 \\ Max & & 2.35 & 1.56 & 0.56 & 0.42 \\
\hline
\hline
\end{tabular} \end{tabular}
\end{ruledtabular}
\end{table} \end{table}
%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%
@ -798,13 +795,12 @@ That would be nice to understand clearly why qsGWTDHF is worse (screening, gap,
\begin{table} \begin{table}
\centering \centering
\caption{First ionization potential in eV calculated using $G_0W_{\text{TDA},0}$@HF, qs$GW_{\text{TDA}}$ and SRG-qs$GW_{\text{TDA}}$. The statistical descriptors are computed for the errors with respect to the reference.} \caption{First ionization potential in eV calculated using $G_0W_0^{\text{TDA}x}$@HF, qs$GW^{\text{TDA}}$ and SRG-qs$GW^{\text{TDA}}$. The statistical descriptors are computed for the errors with respect to the reference.}
\label{tab:tab1} \label{tab:tab1}
\begin{ruledtabular}
\begin{tabular}{lccc} \begin{tabular}{lccc}
\hline Mol. & $G_0W_0^{\text{TDA}}$@HF & qs$GW^{\text{TDA}}$ & SRG-qs$GW^{\text{TDA}}$ \\
\hline & $\eta=\num{e-3}$ & $\eta=\num{5e-2}$ & $s=\num{e2}$ \\
molecule & $G_0W_{\text{TDA},0}$@HF & qs$GW_{\text{TDA}}$ & SRG-qs$GW_{\text{TDA}}$ \\
& $\eta=0.001$ & $\eta=0.05$ & $s=100$ \\
\hline \hline
\ce{He} & 24.45 & 24.48 & 24.39 \\ \ce{He} & 24.45 & 24.48 & 24.39 \\
\ce{Ne} & 20.85 & 21.23 & 20.92 \\ \ce{Ne} & 20.85 & 21.23 & 20.92 \\
@ -837,6 +833,7 @@ That would be nice to understand clearly why qsGWTDHF is worse (screening, gap,
\hline \hline
\hline \hline
\end{tabular} \end{tabular}
\end{ruledtabular}
\end{table} \end{table}
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