saving work

Manuscript/SRGGW.bib

@@ -90,14 +90,12 @@
 	date-added = {2023-01-30 22:10:49 +0100},
 	date-modified = {2023-01-30 22:11:03 +0100},
 	doi = {10.1063/5.0059362},
-	eprint = {https://doi.org/10.1063/5.0059362},
 	journal = {J. Chem. Phys.},
 	number = {11},
 	pages = {114111},
 	title = {Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics},
 	volume = {155},
-	year = {2021},
-	bdsk-url-1 = {https://doi.org/10.1063/5.0059362}}
+	year = {2021}}
 
 @article{Wang_2021,
 	author = {Wang, Shuhe and Li, Chenyang and Evangelista, Francesco A.},
@@ -1321,9 +1319,8 @@
 	author = {Hergert, H. and Bogner, S. K. and Morris, T. D. and Schwenk, A. and Tsukiyama, K.},
 	doi = {10.1016/j.physrep.2015.12.007},
 	issn = {0370-1573},
-	journal = {Physics Reports},
-	pages = {165--222},
-	series = {Memorial {{Volume}} in {{Honor}} of {{Gerald E}}. {{Brown}}},
+	journal = {Phys. Rep.},
+	pages = {165--222},,
 	title = {The {{In-Medium Similarity Renormalization Group}}: {{A}} Novel Ab Initio Method for Nuclei},
 	volume = {621},
 	year = {2016},
@@ -17106,7 +17103,6 @@ note={Gaussian Inc. Wallingford CT}
 
 @article{Tiago_2006,
 	author = {Tiago, Murilo L. and Chelikowsky, James R.},
-	doi = {10.1103/PhysRevB.73.205334},
 	issn = {1098-0121, 1550-235X},
 	journal = {Phys. Rev. B},
 	language = {en},
@@ -17220,14 +17216,16 @@ note={Gaussian Inc. Wallingford CT}
 	year = {1998}}
 
 @article{Schindlmayr_1998,
-	author = {Schindlmayr, Arno and Godby, Rex William},
-	file = {/Users/loos/Zotero/storage/S32MIQEF/Schindlmayr_1998b.pdf},
-	journal = {Phys. Rev. Lett.},
-	number = {8},
-	pages = {1702},
-	title = {Systematic Vertex Corrections through Iterative Solution of {{Hedin}}'s Equations beyond the {{GW}} Approximation},
-	volume = {80},
-	year = {1998}}
+  title = {Systematic {{Vertex Corrections}} through {{Iterative Solution}} of {{Hedin}}'s {{Equations Beyond}} the \$\textbackslash mathit\{\vphantom\}{{GW}}\vphantom\{\}\$ {{Approximation}}},
+  author = {Schindlmayr, Arno and Godby, R. W.},
+  year = {1998},
+  journal = {Phys. Rev. Lett.},
+  volume = {80},
+  number = {8},
+  pages = {1702--1705},
+  doi = {10.1103/PhysRevLett.80.1702}
+}
+
 
 @article{Schindlmayr_2013,
 	author = {Schindlmayr, Arno},

Manuscript/SRGGW.tex

@@ -716,7 +716,7 @@ Also, the SRG-qs$GW_\TDA$ is better than qs$GW_\TDA$ in the three cases of Fig.~
 Therefore, it seems that the effect of the TDA can not be systematically predicted.
 
 \begin{table}
-  \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.}
+  \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. \ANT{Maybe change the values of SRG with the one for s=1000}}
   \label{tab:tab1}
   \begin{ruledtabular}
     \begin{tabular}{lddddd}
@@ -781,7 +781,6 @@ In addition, the MSE and MAE (\SI{0.24}{\electronvolt}/\SI{0.25}{\electronvolt})
 
 Now turning to the new results of this manuscript, \ie the alternative self-consistent scheme SRG-qs$GW$.
 Table~\ref{tab:tab1} shows the SRG-qs$GW$ values for $s=100$.
-For this value of the flow parameter, the MAE is converged to \SI{d-3}{\electronvolt} (see Supplementary Material).
 The statistical descriptors corresponding to the alternative static self-energy are all improved with respect to qs$GW$.
 Of course these are slight improvements but this is done with no additional computational cost and can be implemented really quickly just by changing the form of the static approximation.
 The evolution of the statistical descriptors with respect to the various methods considered in Table~\ref{tab:tab1} is graphically illustrated by Fig.~\ref{fig:fig4}.
@@ -797,6 +796,8 @@ The decrease of the MSE and SDE correspond to a shift of the maximum toward zero
 \end{figure}
 %%% %%% %%% %%%
 
+The difference in 
+
 In addition to this improvement of the accuracy, the SRG-qs$GW$ scheme is also much easier to converge than its qs$GW$ counterpart.
 Indeed, up to $s=10^3$ self-consistency can be attained without any problems (mean and max number of iterations = n for s=100).
 For $s=10^4$, convergence could not be attained for 12 molecules out of 22, meaning that some intruder states were included in the static correction for this value of $s$.
@@ -849,12 +850,9 @@ The values of the IP that could be converged for $\eta=0.01$ can vary between $1
 %   \end{ruledtabular}
 % \end{table}
 
-Part on EA:
-MgO- does not converge yet but when we have it same analysis as Table 1 and Fig 4 but for the EA
-
 \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:tab1}
+  \label{tab:tab2}
   \begin{ruledtabular}
     \begin{tabular}{lddddd}
     Mol.  & \multicolumn{1}{c}{$\Delta\text{CCSD(T)}$} & \multicolumn{1}{c}{HF} & \multicolumn{1}{c}{$G_0W_0$@HF} & \multicolumn{1}{c}{qs$GW$} & \multicolumn{1}{c}{SRg-qs$GW$} \\
@@ -897,10 +895,17 @@ MgO- does not converge yet but when we have it same analysis as Table 1 and Fig
   \includegraphics[width=\linewidth]{fig6.pdf}
   \caption{
     Histogram of the errors (with respect to $\Delta$CCSD(T)) for the first electron attachment calculated using HF, $G_0W_0$@HF, qs$GW$ and SRG-qs$GW$.
-    \label{fig:fig4}}
+    \label{fig:fig6}}
 \end{figure*}
 %%% %%% %%% %%%
 
+Finally, we compare the performance of HF, $G_0W_0$@HF, qs$GW$ and SRG-qs$GW$ again but for the principal electron attachement (EA) energies.
+The raw results are given in Tab.~\ref{tab:tab2} while the corresponding histograms of the error distribution are plotted in Fig.~\ref{fig:fig6}.
+The HF EA are understimated in averaged with some large outliers while $G_0W_0$@HF mitigates the average error there are still large outliers.
+The performance of the two qs$GW$ schemes are quite similar for EA, \ie a MAE of \SI{\sim 0.1}{\electronvolt} and the error of the outliers is reduced with respect to $G_0W_0$@HF.
+
+\ANT{Maybe we should mention that some EA are not chemically meaningful.}
+
 %=================================================================%
 \section{Conclusion}
 \label{sec:conclusion}