loos/SRGGW
2
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

merge tables

Browse Source
This commit is contained in:
Antoine Marie 2023-02-21 09:40:55 +01:00
parent 08ccb0bef9
commit 2813518b95
1 changed files with 81 additions and 80 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

161
Manuscript/SRGGW.tex
View File

@ -736,6 +736,21 @@ Also, SRG-qs$GW^\TDA$ is better than qs$GW^\TDA$ in the three cases of Fig.~\ref
However, it is not a general rule.
Therefore, it seems that the effect of the TDA cannot be systematically predicted.
%%%%%%%%%%%%%%%%%%%%%%
\subsection{Statistical analysis}
\label{sec:SRG_vs_Sym}
%%%%%%%%%%%%%%%%%%%%%%
%%% FIG 4 %%%
\begin{figure*}
\includegraphics[width=\linewidth]{fig4.pdf}
\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*}
%%% %%% %%% %%%
\begin{table*}
\caption{First ionization potential (left) and first electron attachment (right) 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. \ANT{Maybe change the values of SRG with the one for s=1000}}
\label{tab:tab1}
@ -744,28 +759,28 @@ Therefore, it seems that the effect of the TDA cannot be systematically predicte
Mol. & \mcc{$\Delta\text{CCSD(T)}$} & \mcc{HF} & \mcc{$G_0W_0$@HF} & \mcc{qs$GW$} & \mcc{SRg-qs$GW$} & \mcc{$\Delta\text{CCSD(T)}$} & \mcc{HF} & \mcc{$G_0W_0$@HF} & \mcc{qs$GW$} & \mcc{SRg-qs$GW$} \\
& \mcc{(Reference)} & & \mcc{$\eta=\num{e-3}$} & \mcc{$\eta=\num{e-1}$} & \mcc{$s=\num{e2}$} & \mcc{(Reference)} & & \mcc{$\eta=\num{e-3}$} & \mcc{$\eta=\num{e-1}$} & \mcc{$s=\num{e2}$} \\
\hline
\ce{He} & 24.54 & 24.98 & 24.59 & 24.58 & 24.54 \\
\ce{Ne} & 21.47 & 23.15 & 21.46 & 21.83 & 21.59 \\
\ce{H2} & 16.40 & 16.16 & 16.49 & 16.45 & 16.45 \\
\ce{Li2} & 5.25 & 4.96 & 5.38 & 5.40 & 5.37 \\
\ce{LiH} & 8.02 & 8.21 & 8.22 & 8.25 & 8.15 \\
\ce{HF} & 16.15 & 17.69 & 16.25 & 16.45 & 16.34 \\
\ce{Ar} & 15.60 & 16.08 & 15.71 & 15.61 & 15.63 \\
\ce{H2O} & 12.69 & 13.88 & 12.90 & 12.98 & 12.88 \\
\ce{LiF} & 11.47 & 12.91 & 11.40 & 11.75 & 11.58 \\
\ce{HCl} & 12.67 & 12.98 & 12.78 & 12.77 & 12.72 \\
\ce{BeO} & 9.95 & 10.45 & 9.74 & 10.32 & 10.18 \\
\ce{CO} & 13.99 & 15.11 & 14.80 & 14.34 & 14.33 \\
\ce{N2} & 15.54 & 16.68 & 17.10 & 15.93 & 15.91 \\
\ce{CH4} & 14.39 & 14.83 & 14.76 & 14.67 & 14.63 \\
\ce{BH3} & 13.31 & 13.59 & 13.68 & 13.62 & 13.59 \\
\ce{NH3} & 10.91 & 11.69 & 11.21 & 11.18 & 11.10 \\
\ce{BF} & 11.14 & 11.04 & 11.34 & 11.19 & 11.17 \\
\ce{BN} & 12.05 & 11.55 & 11.76 & 11.89 & 11.90 \\
\ce{SH2} & 10.39 & 10.49 & 10.51 & 10.50 & 10.45 \\
\ce{F2} & 15.81 & 18.15 & 16.35 & 16.27 & 16.22 \\
\ce{MgO} & 7.97 & 8.75 & 8.40 & 8.54 & 8.36 \\
\ce{O3} & 12.85 & 13.29 & 13.56 & 13.34 & 13.27 \\
\ce{He} & 24.54 & 24.98 & 24.59 & 24.58 & 24.54 & 2.66 & 2.70 & 2.66 & 2.66 & 2.66 \\
\ce{Ne} & 21.47 & 23.15 & 21.46 & 21.83 & 21.59 & 5.09 & 5.47 & 5.25 & 5.19 & 5.19 \\
\ce{H2} & 16.40 & 16.16 & 16.49 & 16.45 & 16.45 & 1.35 & 1.33 & 1.28 & 1.28 & 1.28 \\
\ce{Li2} & 5.25 & 4.96 & 5.38 & 5.40 & 5.37 & -0.34 & 0.08 & -0.17 & -0.18 & -0.21 \\
\ce{LiH} & 8.02 & 8.21 & 8.22 & 8.25 & 8.15 & 0.29 & -0.20 & -0.27 & -0.27 & -0.27 \\
\ce{HF} & 16.15 & 17.69 & 16.25 & 16.45 & 16.34 & 0.66 & 0.81 & 0.71 & 0.70 & 0.70 \\
\ce{Ar} & 15.60 & 16.08 & 15.71 & 15.61 & 15.63 & 2.55 & 2.97 & 2.68 & 2.64 & 2.65 \\
\ce{H2O} & 12.69 & 13.88 & 12.90 & 12.98 & 12.88 & 0.61 & 0.80 & 0.68 & 0.65 & 0.66 \\
\ce{LiF} & 11.47 & 12.91 & 11.40 & 11.75 & 11.58 & -0.35 & -0.29 & -0.33 & -0.32 & -0.33 \\
\ce{HCl} & 12.67 & 12.98 & 12.78 & 12.77 & 12.72 & 0.57 & 0.79 & 0.64 & 0.63 & 0.63 \\
\ce{BeO} & 9.95 & 10.45 & 9.74 & 10.32 & 10.18 & -2.17 & -1.80 & -2.28 & -2.10 & -2.13 \\
\ce{CO} & 13.99 & 15.11 & 14.80 & 14.34 & 14.33 & 1.57 & 1.80 & 1.66 & 1.61 & 1.62 \\
\ce{N2} & 15.54 & 16.68 & 17.10 & 15.93 & 15.91 & 2.37 & 2.20 & 2.10 & 2.10 & 2.10 \\
\ce{CH4} & 14.39 & 14.83 & 14.76 & 14.67 & 14.63 & 0.65 & 0.79 & 0.70 & 0.68 & 0.68 \\
\ce{BH3} & 13.31 & 13.59 & 13.68 & 13.62 & 13.59 & 0.09 & 0.81 & 0.46 & 0.29 & 0.30 \\
\ce{NH3} & 10.91 & 11.69 & 11.21 & 11.18 & 11.10 & 0.61 & 0.80 & 0.68 & 0.66 & 0.66 \\
\ce{BF} & 11.14 & 11.04 & 11.34 & 11.19 & 11.17 & 0.80 & 1.06 & 0.90 & 0.87 & 0.87 \\
\ce{BN} & 12.05 & 11.55 & 11.76 & 11.89 & 11.90 & -3.02 & -2.97 & -3.90 & -3.41 & -3.44 \\
\ce{SH2} & 10.39 & 10.49 & 10.51 & 10.50 & 10.45 & 0.52 & 0.76 & 0.60 & 0.58 & 0.59 \\
\ce{F2} & 15.81 & 18.15 & 16.35 & 16.27 & 16.22 & -0.32 & 1.71 & 0.53 & -0.10 & -0.07 \\
\ce{MgO} & 7.97 & 8.75 & 8.40 & 8.54 & 8.36 & -1.54 & -1.40 & -1.64 & -1.72 & -1.71 \\
\ce{O3} & 12.85 & 13.29 & 13.56 & 13.34 & 13.27 & -1.82 & -1.32 & -2.19 & -2.22 & -2.17 \\
\ce{C2H2} & & & & & & & & & & \\
\ce{NCH} & & & & & & & & & & \\
\ce{B2H6} & & & & & & & & & & \\
@ -798,29 +813,15 @@ Therefore, it seems that the effect of the TDA cannot be systematically predicte
& \mcc{$\Delta\text{CCSD(T)}$} & \mcc{HF} & \mcc{$G_0W_0$@HF} & \mcc{qs$GW$} & \mcc{SRg-qs$GW$} & \mcc{$\Delta\text{CCSD(T)}$} & \mcc{HF} & \mcc{$G_0W_0$@HF} & \mcc{qs$GW$} & \mcc{SRg-qs$GW$} \\
& \mcc{(Reference)} & & \mcc{$\eta=\num{e-3}$} & \mcc{$\eta=\num{e-1}$} & \mcc{$s=\num{e2}$} & \mcc{(Reference)} & & \mcc{$\eta=\num{e-3}$} & \mcc{$\eta=\num{e-1}$} & \mcc{$s=\num{e2}$} \\
\hline
MSE & & 0.64 & 0.26 & 0.24 & 0.17 \\
MAE & & 0.74 & 0.32 & 0.25 & 0.19 \\
SDE & & 0.71 & 0.39 & 0.18 & 0.15 \\
Min & & -0.50 & -0.29 & -0.16 & -0.15 \\
Max & & 2.35 & 1.56 & 0.56 & 0.42 \\
MSE & & 0.64 & 0.26 & 0.24 & 0.17 & & -0.30 & -0.02 & 0.00 & 0.00 \\
MAE & & 0.74 & 0.32 & 0.25 & 0.19 & & 0.32 & 0.19 & 0.11 & 0.12 \\
SDE & & 0.71 & 0.39 & 0.18 & 0.15 & & 0.43 & 0.31 & 0.17 & 0.17 \\
Min & & -0.50 & -0.29 & -0.16 & -0.15 & & -2.03 & -0.85 & -0.22 & -0.25 \\
Max & & 2.35 & 1.56 & 0.56 & 0.42 & & 0.17 & 0.88 & 0.41 & 0.42 \\
\end{tabular}
\end{ruledtabular}
\end{table*}
%%%%%%%%%%%%%%%%%%%%%%
\subsection{Statistical analysis}
\label{sec:SRG_vs_Sym}
%%%%%%%%%%%%%%%%%%%%%%
%%% FIG 4 %%%
\begin{figure*}
\includegraphics[width=\linewidth]{fig4.pdf}
\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*}
%%% %%% %%% %%%
Table \ref{tab:tab1} shows the principal IP of the 50 molecules considered in this work computed at various levels of theory.
As mentioned previously the HF approximation overestimates the IPs with a mean signed error (MSE) of \SI{0.64}{\eV} and a mean absolute error (MAE) of \SI{0.74}{\eV}.
Performing a one-shot $G_0W_0$ calculation on top of this mean-field starting point, $G_0W_0$@HF, reduces by more than a factor two the MSE and MAE, \SI{0.26}{\eV} and \SI{0.32}{\eV}, respectively.
@ -900,45 +901,45 @@ The values of the IP that could be converged for $\eta=0.01$ can vary between $1
% \end{ruledtabular}
% \end{table}
\begin{table}
\caption{First electron attachment 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:tab2}
\begin{ruledtabular}
\begin{tabular}{lddddd}
Mol. & \mcc{$\Delta\text{CCSD(T)}$} & \mcc{HF} & \mcc{$G_0W_0$@HF} & \mcc{qs$GW$} & \mcc{SRg-qs$GW$} \\
& & & \mcc{$\eta=\num{e-3}$} & \mcc{$\eta=\num{e-1}$} & \mcc{$s=\num{e2}$} \\
\hline
\ce{He} & 2.66 & 2.70 & 2.66 & 2.66 & 2.66 \\
\ce{Ne} & 5.09 & 5.47 & 5.25 & 5.19 & 5.19 \\
\ce{H2} & 1.35 & 1.33 & 1.28 & 1.28 & 1.28 \\
\ce{Li2} & -0.34 & 0.08 & -0.17 & -0.18 & -0.21 \\
\ce{LiH} & 0.29 & -0.20 & -0.27 & -0.27 & -0.27 \\
\ce{HF} & 0.66 & 0.81 & 0.71 & 0.70 & 0.70 \\
\ce{Ar} & 2.55 & 2.97 & 2.68 & 2.64 & 2.65 \\
\ce{H2O} & 0.61 & 0.80 & 0.68 & 0.65 & 0.66 \\
\ce{LiF} & -0.35 & -0.29 & -0.33 & -0.32 & -0.33 \\
\ce{HCl} & 0.57 & 0.79 & 0.64 & 0.63 & 0.63 \\
\ce{BeO} & -2.17 & -1.80 & -2.28 & -2.10 & -2.13 \\
\ce{CO} & 1.57 & 1.80 & 1.66 & 1.61 & 1.62 \\
\ce{N2} & 2.37 & 2.20 & 2.10 & 2.10 & 2.10 \\
\ce{CH4} & 0.65 & 0.79 & 0.70 & 0.68 & 0.68 \\
\ce{BH3} & 0.09 & 0.81 & 0.46 & 0.29 & 0.30 \\
\ce{NH3} & 0.61 & 0.80 & 0.68 & 0.66 & 0.66 \\
\ce{BF} & 0.80 & 1.06 & 0.90 & 0.87 & 0.87 \\
\ce{BN} & -3.02 & -2.97 & -3.90 & -3.41 & -3.44 \\
\ce{SH2} & 0.52 & 0.76 & 0.60 & 0.58 & 0.59 \\
\ce{F2} & -0.32 & 1.71 & 0.53 & -0.10 & -0.07 \\
\ce{MgO} & -1.54 & -1.40 & -1.64 & -1.72 & -1.71 \\
\ce{O3} & -1.82 & -1.32 & -2.19 & -2.22 & -2.17 \\
\hline
MSE & & -0.30 & -0.02 & 0.00 & 0.00 \\
MAE & & 0.32 & 0.19 & 0.11 & 0.12 \\
SDE & & 0.43 & 0.31 & 0.17 & 0.17 \\
Min & & -2.03 & -0.85 & -0.22 & -0.25 \\
Max & & 0.17 & 0.88 & 0.41 & 0.42 \\
\end{tabular}
\end{ruledtabular}
\end{table}
% \begin{table}
% \caption{First electron attachment 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:tab2}
% \begin{ruledtabular}
% \begin{tabular}{lddddd}
% Mol. & \mcc{$\Delta\text{CCSD(T)}$} & \mcc{HF} & \mcc{$G_0W_0$@HF} & \mcc{qs$GW$} & \mcc{SRg-qs$GW$} \\
% & & & \mcc{$\eta=\num{e-3}$} & \mcc{$\eta=\num{e-1}$} & \mcc{$s=\num{e2}$} \\
% \hline
% \ce{He} & 2.66 & 2.70 & 2.66 & 2.66 & 2.66 \\
% \ce{Ne} & 5.09 & 5.47 & 5.25 & 5.19 & 5.19 \\
% \ce{H2} & 1.35 & 1.33 & 1.28 & 1.28 & 1.28 \\
% \ce{Li2} & -0.34 & 0.08 & -0.17 & -0.18 & -0.21 \\
% \ce{LiH} & 0.29 & -0.20 & -0.27 & -0.27 & -0.27 \\
% \ce{HF} & 0.66 & 0.81 & 0.71 & 0.70 & 0.70 \\
% \ce{Ar} & 2.55 & 2.97 & 2.68 & 2.64 & 2.65 \\
% \ce{H2O} & 0.61 & 0.80 & 0.68 & 0.65 & 0.66 \\
% \ce{LiF} & -0.35 & -0.29 & -0.33 & -0.32 & -0.33 \\
% \ce{HCl} & 0.57 & 0.79 & 0.64 & 0.63 & 0.63 \\
% \ce{BeO} & -2.17 & -1.80 & -2.28 & -2.10 & -2.13 \\
% \ce{CO} & 1.57 & 1.80 & 1.66 & 1.61 & 1.62 \\
% \ce{N2} & 2.37 & 2.20 & 2.10 & 2.10 & 2.10 \\
% \ce{CH4} & 0.65 & 0.79 & 0.70 & 0.68 & 0.68 \\
% \ce{BH3} & 0.09 & 0.81 & 0.46 & 0.29 & 0.30 \\
% \ce{NH3} & 0.61 & 0.80 & 0.68 & 0.66 & 0.66 \\
% \ce{BF} & 0.80 & 1.06 & 0.90 & 0.87 & 0.87 \\
% \ce{BN} & -3.02 & -2.97 & -3.90 & -3.41 & -3.44 \\
% \ce{SH2} & 0.52 & 0.76 & 0.60 & 0.58 & 0.59 \\
% \ce{F2} & -0.32 & 1.71 & 0.53 & -0.10 & -0.07 \\
% \ce{MgO} & -1.54 & -1.40 & -1.64 & -1.72 & -1.71 \\
% \ce{O3} & -1.82 & -1.32 & -2.19 & -2.22 & -2.17 \\
% \hline
% MSE & & -0.30 & -0.02 & 0.00 & 0.00 \\
% MAE & & 0.32 & 0.19 & 0.11 & 0.12 \\
% SDE & & 0.43 & 0.31 & 0.17 & 0.17 \\
% Min & & -2.03 & -0.85 & -0.22 & -0.25 \\
% Max & & 0.17 & 0.88 & 0.41 & 0.42 \\
% \end{tabular}
% \end{ruledtabular}
% \end{table}
%%% FIG 6 %%%
\begin{figure*}