94 lines
4.6 KiB
TeX
94 lines
4.6 KiB
TeX
\documentclass[10pt]{letter}
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\usepackage{UPS_letterhead,xcolor,mhchem,ragged2e,hyperref}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{HTML}{009900}
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\begin{document}
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\begin{letter}%
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{To the Editors of the Journal of Chemical Theory and Computation,}
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\opening{Dear Editors,}
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\justifying
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Please find attached a revised version of the manuscript entitled
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\begin{quote}
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\textit{``A similarity renormalization group approach to Green’s function methods''}.
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\end{quote}
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We thank the reviewers for their constructive comments.
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Our detailed responses to their comments can be found below.
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For convenience, changes are highlighted in red in the revised version of the manuscript.
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We look forward to hearing from you.
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\closing{Sincerely, the authors.}
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\newpage
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%%% REVIEWER 1 %%%
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\noindent \textbf{\large Authors' answer to Reviewer \#1}
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\begin{itemize}
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\item
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{The article of Marie and Loos describes a regularized GW approach inspired by the similarity renormalization group second-order perturbative analysis to the linear GW eigenvalue equations. The article is well-organized and the presentation is clear. I think this article can be accepted as is. Nonetheless, I do have a few minor suggestions.}
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\\
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\alert{We thank the reviewer for supporting publication of the present manuscript.
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}
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\item
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{In Eq. (45), the authors mention a reverse approach where, if I understand correctly, the $\omega$-dependent self-energy is directly modified using the SRG regularizer. How does this approach perform on GW50 and compare to qsGW and SRG-qsGW?}
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\\
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\alert{}
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\item
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{I am a bit surprised that the SRG-qsGW converges all molecules for $s = 1000$ but not for $s = 5000$. The energy cutoff window is very narrow here: $0.032$-$0.014$ Ha. Moreover, from Figs. 3, 4, and 6, the IPs are roughly converged in the order of $s = 50$ to a few $100$. I think an analysis of the denominators $\Delta^{\nu}_{pr}$ for the typical molecules would be very informative. In particular, what are the several smallest denominators at the beginning and how do they change along the self-consistency procedure?}
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\\
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\alert{}
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\item
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{In Eq. (18), I think $H^{\text{od}}$ is generally not a square matrix and it is better to say $H^{\text{od}}(s)^\dagger H^{\text{od}}(s)$ instead of $H^{\text{od}}(s)^2$.}
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\\
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\alert{Indeed, the expression suggested by the reviewer would be more precise.
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The corresponding expression in the manuscript has been updated.}
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\item
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{I think the y axis (counts in each bin) should be presented in Figs. 5 and 7. Or at least the limit of y axis should be fixed for all subplots in Fig. 5 or Fig. 7.}
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\\
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\alert{We added the scaling of the vertical axis of each panel of Fig.~5 and Fig.~7.}
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\end{itemize}
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%%% REVIEWER 2 %%%
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\noindent \textbf{\large Authors' answer to Reviewer \#2}
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\begin{itemize}
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\item
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{This is an excellent manuscript, which I very much enjoyed reading. In particular, it includes a comprehensive overview of the literature in the field, which I find very valuable (ref. 119 should be updated). The final result is an expression with a slighly different regularization as before, but it works well, is well founded, and is easy to implement. I don't see arguments against it.}
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\\
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\alert{We thank the reviewer for supporting publication of the present manuscript.
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}
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\item
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{There are two issues that my be improved:
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The authors used the "dagger" symbol in eq. (21) and further, although they use real-valued spin-orbitals. In that case, also the matrices W are real. It seems more consistent to either allow for complex-valued spin-orbitals (e.g. in eq. (8)) or only use the matrix transpose.}
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\\
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\alert{Indeed, this is inconsistent. Therefore, we have changed the definition in Eq.~(8) in order to allow for complex-valued spin-orbitals. We thank the reviewer for pointing this out.}
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\item
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{I find it somewhat disturbing to see positive and negative electron affinities. The authors may wish to comment briefly on the meaning of the sign.}
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\\
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\alert{This point has been already discussed in the original manuscript at the very end of Section VI, see the following paragraph:}
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\textcolor{red}{\textit{''Note that a positive EA indicates a bounded anion state, which can be accurately described by the methods considered in this study. However, a negative EA suggests a resonance state, which is beyond the scope of the methods used in this study, including the $\Delta$CCSD(T) reference. As such, it is not advisable to assign a physical interpretation to these values. Nonetheless, it is possible to compare $GW$-based and $\Delta$CCSD(T) values in such cases, provided that the comparison is limited to a given basis set.''}}
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\end{itemize}
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\end{letter}
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\end{document}
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