From 81375a95a251d6b025b2022441833db09eef671a Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Wed, 8 Feb 2023 09:43:19 +0100 Subject: [PATCH] add captions and data TDA --- Manuscript/SRGGW.tex | 58 +++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 54 insertions(+), 4 deletions(-) diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index 609cc6e..7824d67 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -629,7 +629,7 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s \centering \includegraphics[width=\linewidth]{fig2.pdf} \caption{ - Principal IP of the water molecule in the aug-cc-pVTZ cartesian basis set as a function of the flow parameter $s$ for the SRG-qs$GW$ method with and without TDA. + Principal IP of the water molecule in the aug-cc-pVTZ basis set as a function of the flow parameter $s$ for the SRG-qs$GW$ method with and without TDA. Reference values (HF, qs$GW$ with and without TDA) are also reported as dashed lines. \label{fig:fig2}} \end{figure} @@ -640,7 +640,8 @@ Then the accuracy of the IP yielded by the traditional and SRG schemes will be s \centering \includegraphics[width=\linewidth]{fig3.pdf} \caption{ - Add caption + Principal IP of the \ce{Li2}, \ce{LiH} and \ce{BeO} in the aug-cc-pVTZ basis set as a function of the flow parameter $s$ for the SRG-qs$GW$ method with and without TDA. + Reference values (HF, qs$GW$ with and without TDA) are also reported as dashed lines. \label{fig:fig3}} \end{figure*} %%% %%% %%% %%% @@ -707,7 +708,7 @@ In addition, the MgO and O3 molecules (which are part of GW100 as well) has been \begin{table} \centering - \caption{Add caption} + \caption{First ionization potential 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:tab1} \begin{tabular}{lccccc} @@ -754,7 +755,7 @@ In addition, the MgO and O3 molecules (which are part of GW100 as well) has been \centering \includegraphics[width=\linewidth]{fig4.pdf} \caption{ - Add 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*} %%% %%% %%% %%% @@ -777,6 +778,55 @@ The decrease of the MSE and SDE correspond to a shift of the maximum of the dist In addition to this improvement of the accuracy, the SRG-qs$GW$ scheme is also much easier to converge than its qs$GW$ counterpart. \ANT{TO CONTINUE, waiting for s=10000} +We will now gauge the effect of the TDA for the screening on the accuracy of the various methods considered previously. + + +\begin{table} + \centering + \caption{First ionization potential in eV calculated using \ANT{TO COMPLETE}. The statistical descriptors are computed for the errors with respect to the reference.} + \label{tab:tab1} + -24.475129, -21.232006, -16.464686, -5.502337, -8.165519, -15.787685, \ +-15.42452, -12.400907, -11.020907, -12.645151, -10.208469, \ +-13.818932, -15.153428, -14.497127, -13.570172, -10.754667, \ +-11.114572, -12.058396, -10.436396, -15.230617, -7.761043, -12.223341 + \begin{tabular}{lccccc} + \hline + \hline + molecule & qs$GW_{\text{TDA}}$ & SRG-qs$GW_{\text{TDA}}$ & & & \\ + & $\eta=0.05$ & $s=100$ & & & \\ + \hline + \ce{He} & 24.48 & 24.39 & & & \\ + \ce{Ne} & 21.23 & 20.92 & & & \\ + \ce{H2} & 16.46 & 16.50 & & & \\ + \ce{Li2} & 5.50 & 5.46 & & & \\ + \ce{LiH} & 8.17 & 8.05 & & & \\ + \ce{HF} & 15.79 & 15.66 & & & \\ + \ce{Ar} & 15.42 & 15.46 & & & \\ + \ce{H2O} & 12.40 & 12.31 & & & \\ + \ce{LiF} & 11.02 & 10.85 & & & \\ + \ce{HCl} & 12.65 & 12.59 & & & \\ + \ce{BeO} & 10.21 & 10.05 & & & \\ + \ce{CO} & 13.82 & 13.84 & & & \\ + \ce{N2} & 15.15 & 15.21 & & & \\ + \ce{CH4} & 14.50 & 14.47 & & & \\ + \ce{BH3} & 13.57 & 13.54 & & & \\ + \ce{NH3} & 10.75 & 10.68 & & & \\ + \ce{BF} & 11.11 & 11.12 & & & \\ + \ce{BN} & 12.05 & 12.04 & & & \\ + \ce{SH2} & 10.44 & 10.38 & & & \\ + \ce{F2} & 15.23 & 15.22 & & & \\ + \ce{MgO} & 7.76 & 7.58 & & & \\ + \ce{O3} & 12.22 & 12.22 & & & \\ + \hline + MSE & -0.12 & -0.18 & & & \\ + MAE & 0.22 & 0.25 & & & \\ + SDE & 0.26 & 0.27 & & & \\ + Min & -0.63 & -0.63 & & & \\ + Max & 0.26 & 0.22 & & & \\ + \hline + \hline + \end{tabular} +\end{table} Part on approximation and correction for W: TDA vs RPA,