lots of figures added

This commit is contained in:
Pierre-Francois Loos 2019-10-03 22:13:35 +02:00
parent d9f8a62051
commit 8b309e67a8
7 changed files with 98837 additions and 91521 deletions

Binary file not shown.

Binary file not shown.

BIN
Manuscript/DNA.pdf Normal file

Binary file not shown.

View File

@ -180,7 +180,7 @@
% \includegraphics[width=\linewidth]{TOC} % \includegraphics[width=\linewidth]{TOC}
%\end{wrapfigure} %\end{wrapfigure}
Similarly to other electron correlation methods, many-body perturbation theory methods, such as the so-called GW approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis functions due to the lack of explicit electron-electron terms modeling the infamous electron-electron cusp. Similarly to other electron correlation methods, many-body perturbation theory methods, such as the so-called GW approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis functions due to the lack of explicit electron-electron terms modeling the infamous electron-electron cusp.
Here, we propose a density-based basis set correction which significantly speed up the convergence of energetics towards the complete basis set limit. Here, we propose a density-based basis set correction based on short-range correlation density functionals which significantly speed up the convergence of energetics towards the complete basis set limit.
\end{abstract} \end{abstract}
\maketitle \maketitle
@ -492,7 +492,7 @@ IPs (in eV) of the 20 smallest molecule of the GW100 set computed at the {\GOWO}
%%% TABLE III %%% %%% TABLE III %%%
\begin{table*} \begin{table*}
\caption{ \caption{
IPs (in eV) of the five canonical nucleobases computed at various levels of theory. IPs (in eV) of the five canonical nucleobases computed at the {\GOWO}@PBE level of theory for various basis sets.
The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are reported in square brackets. The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are reported in square brackets.
\label{tab:DNA} \label{tab:DNA}
} }
@ -522,6 +522,31 @@ The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are
\fnt[5]{Experimental values taken from Ref.~\onlinecite{Maggio_2017}.} \fnt[5]{Experimental values taken from Ref.~\onlinecite{Maggio_2017}.}
\end{table*} \end{table*}
\begin{figure*}
\includegraphics[width=\linewidth]{IP_G0W0HF}
\caption{
IPs (in eV) computed at the {\GOWO}@HF (black circles), {\GOWO}@HF+srLDA (red squares) and {\GOWO}@HF+srPBE (blue diamonds) levels of theory with increasingly large Dunning's basis sets (cc-pVDZ, cc-pVTZ, cc-pVQZ and cc-pV5Z) for the 20 smallest molecules of the GW100 set.
The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets.
\label{fig:IP_G0W0HF}
}
\end{figure*}
\begin{figure*}
\includegraphics[width=\linewidth]{IP_G0W0PBE0}
\caption{
IPs (in eV) computed at the {\GOWO}@PBE0 (black circles), {\GOWO}@PBE0+srLDA (red squares) and {\GOWO}@PBE0+srPBE (blue diamonds) levels of theory with increasingly large Dunning's basis sets (cc-pVDZ, cc-pVTZ, cc-pVQZ and cc-pV5Z) for the 20 smallest molecules of the GW100 set.
The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets.
\label{fig:IP_G0W0HF}
}
\end{figure*}
\begin{figure*}
\includegraphics[width=\linewidth]{DNA}
\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.
\label{fig:DNA}
}
\end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion} \section{Conclusion}

BIN
Manuscript/IP_G0W0HF.pdf Normal file

Binary file not shown.

BIN
Manuscript/IP_G0W0PBE0.pdf Normal file

Binary file not shown.

File diff suppressed because it is too large Load Diff