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Pierre-Francois Loos 2019-10-04 10:23:38 +02:00
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Manuscript/GW-srDFT.tex
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@ -409,6 +409,10 @@ Moreover, the infinitesimal $\eta$ has been set to zero.
\label{sec:res} \label{sec:res}
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
In this section, we study a subset of atoms and molecules from the GW100 test set.
In particular, we study the 20 smallest molecules of the GW100 set, a subset that we label as GW20.
We also study the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) which are also part of the GW100 test set.
%%% TABLE I %%% %%% TABLE I %%%
\begin{squeezetable} \begin{squeezetable}
\begin{table*} \begin{table*}
@ -550,7 +554,7 @@ The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are
\begin{figure*} \begin{figure*}
\includegraphics[width=\linewidth]{DNA} \includegraphics[width=\linewidth]{DNA}
\caption{ \caption{
Error (in eV) with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values in the IPs of the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) computed at the {\GOWO}@PBE level of theory for various basis sets. Error (in eV) with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values fort the IPs of the five canonical nucleobases (adenine, cytosine, thymine, guanine and uracil) computed at the {\GOWO}@PBE level of theory for various basis sets.
\label{fig:DNA} \label{fig:DNA}
} }
\end{figure*} \end{figure*}

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References/Sham_1983.pdf Normal file
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