saving work in results

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Antoine Marie 2023-01-22 17:46:27 +01:00
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@ -544,9 +544,42 @@ This means that the cations used an unrestricted HF reference while the neutral
\label{sec:results}
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The results section is divided in two parts.
The first step will be to analyse in depth the behavior of the two static self-energy approximations in a few test cases.
Then the accuracy of the IP yielded by the Sym and SRG schemes will be statistically gauged over a test set of molecules.
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\subsection{Flow parameter dependence of the SRG/Sym-qs$GW$/GF(2) schemes}
\label{sec:flow_param_dep}
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%%% FIG 1 %%%
\begin{figure*}
\centering
\includegraphics[width=\linewidth]{fig1.pdf}
\caption{
This figure is terrible, I will clean it. I put it here just to start writing the results discussion. Maybe fig 1 with only He and Ne but also the $\eta$ evolution because possible to converge for these molecules. Then figure 2 with H2O and BeO with SRG GW and SRG GF(2).
\label{fig:fig1}}
\end{figure*}
%%% %%% %%% %%%
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\subsection{Comparison of the Sym-qs and SRG-qs approximations}
\label{sec:SRG_vs_Sym}
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The test set considered in this study is composed of the GW20 set of molecules introduced by Berkelbach \ant{check ref} and co-workers.
This set is made of the 20 smallest molecules of the GW100 benchmark set.
We also added the MgO and O3 molecules which are part of GW100 and are known to be difficult to converged for qs$GW$.
In addition, we considered the Quest 1 and 2 sets which is made of small and medium size organic molecules.
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\section{Conclusion}
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\label{sec:conclusion}
%=================================================================%
Here comes the conclusion.
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