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RSDFT-CIPSI-QMC
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caption of figures and tables checked

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Pierre-Francois Loos 2020-08-20 11:53:04 +02:00
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Manuscript/rsdft-cipsi-qmc.tex
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@ -499,8 +499,8 @@ All the data related to the present study (geometries, basis sets, total energie
\begin{figure}
\includegraphics[width=\columnwidth]{h2o-dmc.pdf}
\caption{FN-DMC energy of \ce{H2O} as a function
of $\mu$ for various levels of theory to generate
the trial wave function.}
of $\mu$ for various trial wave functions $\Psi^{\mu}$ generated at different levels of theory.
The raw data can be found in the {\SI}.}
\label{fig:h2o-dmc}
\end{figure}
%%% %%% %%% %%%
@ -644,7 +644,7 @@ $\Psi^\mu$ as a function of $\mu$ together with that of $\Psi^J$ (right graph).
the FN-DMC energy of $\Psi^J$ (blue line) for \ce{H2O}.
The width of the lines represent the statistical error bars.
For these two trial wave functions, the CI expansion consists of the 200 most important
determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details).}
determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details). The raw data can be found in the {\SI}.}
\label{fig:overlap}
\end{figure*}
%%% %%% %%% %%%
@ -668,7 +668,7 @@ This is another key result of the present study.
The integrated on-top pair density $\expval{P}$ is
given in the legend.
For all trial wave functions, the CI expansion consists of the 200 most important
determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details).}
determinants of the FCI expansion obtained with the VDZ-BFD basis (see Sec.~\ref{sec:rsdft-j} for more details). The raw data can be found in the {\SI}.}
\label{fig:densities}
\end{figure*}
%%% %%% %%% %%%
@ -777,7 +777,7 @@ are discussed in Appendices \ref{app:size} and \ref{app:spin}, respectively.
\caption{Mean absolute errors (MAEs), mean signed errors (MSEs), and
root mean square errors (RMSEs) with respect to the NIST reference values obtained with various methods and
basis sets.
All quantities are given in kcal/mol.}
All quantities are given in kcal/mol. The raw data can be found in the {\SI}.}
\label{tab:mad}
\begin{ruledtabular}
\begin{tabular}{ll ddd ddd ddd}
@ -893,12 +893,12 @@ The same comment applies to $\mu=0.5$~bohr$^{-1}$ with the quadruple-$\zeta$ bas
\begin{figure*}
\centering
\includegraphics[width=\textwidth]{g2-dmc.pdf}
\caption{Errors in the FN-DMC atomization energies (in kcal/mol) with various
trial wave functions. Each dot corresponds to an atomization
\caption{Errors in the FN-DMC atomization energies (in kcal/mol) for various
trial wave functions $\Psi^{\mu}$ and basis sets. Each dot corresponds to an atomization
energy.
The boxes contain the data between first and third quartiles, and
the line in the box represents the median. The outliers are shown
with a cross.}
with a cross. The raw data can be found in the {\SI}.}
\label{fig:g2-dmc}
\end{figure*}
%%% %%% %%% %%%
@ -922,10 +922,10 @@ This observation was also mentioned in the context of optimally-tune range-separ
\centering
\includegraphics[width=\textwidth]{g2-ndet.pdf}
\caption{Number of determinants for various trial wave
functions. Each dot corresponds to an atomization energy.
functions $\Psi^{\mu}$ and basis sets. Each dot corresponds to an atomization energy.
The boxes contain the data between first and third quartiles, and
the line in the box represents the median. The outliers are shown
with a cross.}
with a cross. The raw data can be found in the {\SI}.}
\label{fig:g2-ndet}
\end{figure*}
%%% %%% %%% %%%