Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/ufGW

Response_Letter/Response_Letter.tex

@@ -198,7 +198,7 @@ As stated above, the regularizer section has been improved and we are happy if o
 {The article by Monino and Loos presents a way to avoid numerical difficulties arising from GW calculations in moderately correlated electronic systems, where a small perturbation in a particular parameter of the problem, such as the interatomic distance, leads to a sudden jump in the main quasiparticle peak, as computed within the GW approximation. The article is written clearly and includes new, original insights that could be useful for an audience of specialists interested in electronic-structure calculations. I support the article for publication, but ask the authors to address my points below: }
 \\
 \alert{Thank you for these positive comments and for supporting publication of our manuscript. 
-Below, we address the points raised by the reviewer.
+Below, we address the points raised by Reviewer \#2.
 }
 
 \begin{enumerate}
@@ -209,6 +209,7 @@ This is the only general method that works in solids as, rigorously, there is no
 Making this connection, especially around or before Eq.~8, would clarify the method to a readership that is not only interested in molecular systems.}
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 \alert{
+We have modified the manuscript around Eq.~(8) to clarify this point.
 }
 
 \item 
@@ -221,6 +222,9 @@ In addition, the term "regularized GW method" gives the impression that the GW a
 Instead, this procedure is nothing but a small broadening parameter that smooths out sudden jumps between neighboring peaks in the spectral function. }
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 \alert{
+We understand the point of the reviewer but "intruder state" and "regularization" are well-defined terms in the electronic structure community which re not linked with the appearance of spurious solution.
+The intruder state problem is well documented in multireference perturbation theory and comes usually from a poor choice of the active space.
+By definition, an intruder state has a similar energy than the zeroth-order wave function and should be then moved in the model space; this is exactly what is happening in the case of $GW$.
 }
 
 \item 
@@ -228,6 +232,7 @@ Instead, this procedure is nothing but a small broadening parameter that smooths
 The authors should be aware that traditional GW calculations performed in solids often use a small broadening, and hence such a "regularization" is naturally captured by many codes - whether or not on purpose.}
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 \alert{
+As detailed below (see the answers to Reviewer \#1), we have thoroughly modified and expanded this section to test the effect of the regularization function and its parameter.
 }
 
 \item 
@@ -237,12 +242,14 @@ My naive intuition is that a small $\eta$ means that we are doing less smoothing
 So, why doesn't the curve with $\eta=0.01$ jump abruptly to the solutions computed without the smoothing/"regularization" procedure?}
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 \alert{
+This was an unfortunate mistake that has been corrected in the revised version of the manuscript.
+Thank you for spotting it.
 }
 
 \item 
 {For all plots, the authors should include the units for $\eta$.}
 \\
-\alert{We specified the units for the $\eta$ and $\kappa$. 
+\alert{We specified the units for the $\eta$ and $\kappa$ for each graph.
 }
 
 \item 
@@ -250,6 +257,7 @@ So, why doesn't the curve with $\eta=0.01$ jump abruptly to the solutions comput
 }
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 \alert{
+The meaning of the acronyms in Fig.~5 have been clarified accordingly.
 }
 
 \end{enumerate}