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add captions and data TDA

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Antoine Marie 2023-02-08 09:43:19 +01:00
parent 63f3c56038
commit 81375a95a2
1 changed files with 54 additions and 4 deletions
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Manuscript/SRGGW.tex
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@ -629,7 +629,7 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s
\centering
\includegraphics[width=\linewidth]{fig2.pdf}
\caption{
Principal IP of the water molecule in the aug-cc-pVTZ cartesian basis set as a function of the flow parameter $s$ for the SRG-qs$GW$ method with and without TDA.
Principal IP of the water molecule in the aug-cc-pVTZ basis set as a function of the flow parameter $s$ for the SRG-qs$GW$ method with and without TDA.
Reference values (HF, qs$GW$ with and without TDA) are also reported as dashed lines.
\label{fig:fig2}}
\end{figure}
@ -640,7 +640,8 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s
\centering
\includegraphics[width=\linewidth]{fig3.pdf}
\caption{
Add caption
Principal IP of the \ce{Li2}, \ce{LiH} and \ce{BeO} in the aug-cc-pVTZ basis set as a function of the flow parameter $s$ for the SRG-qs$GW$ method with and without TDA.
Reference values (HF, qs$GW$ with and without TDA) are also reported as dashed lines.
\label{fig:fig3}}
\end{figure*}
%%% %%% %%% %%%
@ -707,7 +708,7 @@ In addition, the MgO and O3 molecules (which are part of GW100 as well) has been
\begin{table}
\centering
\caption{Add caption}
\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}
\begin{tabular}{lccccc}
@ -754,7 +755,7 @@ In addition, the MgO and O3 molecules (which are part of GW100 as well) has been
\centering
\includegraphics[width=\linewidth]{fig4.pdf}
\caption{
Add caption
Histogram of the errors (with respect to $\Delta$CCSD(T)) for the first ionization potential calculated using HF, $G_0W_0$@HF, qs$GW$ and SRG-qs$GW$.
\label{fig:fig4}}
\end{figure*}
%%% %%% %%% %%%
@ -777,6 +778,55 @@ The decrease of the MSE and SDE correspond to a shift of the maximum of the dist
In addition to this improvement of the accuracy, the SRG-qs$GW$ scheme is also much easier to converge than its qs$GW$ counterpart.
\ANT{TO CONTINUE, waiting for s=10000}
We will now gauge the effect of the TDA for the screening on the accuracy of the various methods considered previously.
\begin{table}
\centering
\caption{First ionization potential in eV calculated using \ANT{TO COMPLETE}. The statistical descriptors are computed for the errors with respect to the reference.}
\label{tab:tab1}
-24.475129, -21.232006, -16.464686, -5.502337, -8.165519, -15.787685, \
-15.42452, -12.400907, -11.020907, -12.645151, -10.208469, \
-13.818932, -15.153428, -14.497127, -13.570172, -10.754667, \
-11.114572, -12.058396, -10.436396, -15.230617, -7.761043, -12.223341
\begin{tabular}{lccccc}
\hline
\hline
molecule & qs$GW_{\text{TDA}}$ & SRG-qs$GW_{\text{TDA}}$ & & & \\
& $\eta=0.05$ & $s=100$ & & & \\
\hline
\ce{He} & 24.48 & 24.39 & & & \\
\ce{Ne} & 21.23 & 20.92 & & & \\
\ce{H2} & 16.46 & 16.50 & & & \\
\ce{Li2} & 5.50 & 5.46 & & & \\
\ce{LiH} & 8.17 & 8.05 & & & \\
\ce{HF} & 15.79 & 15.66 & & & \\
\ce{Ar} & 15.42 & 15.46 & & & \\
\ce{H2O} & 12.40 & 12.31 & & & \\
\ce{LiF} & 11.02 & 10.85 & & & \\
\ce{HCl} & 12.65 & 12.59 & & & \\
\ce{BeO} & 10.21 & 10.05 & & & \\
\ce{CO} & 13.82 & 13.84 & & & \\
\ce{N2} & 15.15 & 15.21 & & & \\
\ce{CH4} & 14.50 & 14.47 & & & \\
\ce{BH3} & 13.57 & 13.54 & & & \\
\ce{NH3} & 10.75 & 10.68 & & & \\
\ce{BF} & 11.11 & 11.12 & & & \\
\ce{BN} & 12.05 & 12.04 & & & \\
\ce{SH2} & 10.44 & 10.38 & & & \\
\ce{F2} & 15.23 & 15.22 & & & \\
\ce{MgO} & 7.76 & 7.58 & & & \\
\ce{O3} & 12.22 & 12.22 & & & \\
\hline
MSE & -0.12 & -0.18 & & & \\
MAE & 0.22 & 0.25 & & & \\
SDE & 0.26 & 0.27 & & & \\
Min & -0.63 & -0.63 & & & \\
Max & 0.26 & 0.22 & & & \\
\hline
\hline
\end{tabular}
\end{table}
Part on approximation and correction for W:
TDA vs RPA,