response letter

JCP/eDFT.tex

@@ -1220,6 +1220,11 @@ dependence. We hope to report on this in the near future.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 See {\SI} for the additional details about the construction of the functionals, raw data and additional graphs.
 
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\section*{Data availability statement}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+The data that supports the findings of this study are available within the article [and its supplementary material].
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \begin{acknowledgements}
 The authors thank Bruno Senjean and Clotilde Marut for stimulating discussions.

Response_Letter/Response_Letter.tex

@@ -0,0 +1,163 @@
+\documentclass[10pt]{letter}
+\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e,hyperref}
+\newcommand{\alert}[1]{\textcolor{red}{#1}}
+\definecolor{darkgreen}{HTML}{009900}
+
+
+\begin{document}
+
+\begin{letter}%
+{To the Editors of the Journal of Physical Chemistry Letters}
+
+\opening{Dear Editors,}
+
+\justifying
+Please find attached a revised version of the manuscript entitled 
+\begin{quote}
+\textit{``A weight-dependent local correlation density-functional approximation for ensembles''}.
+\end{quote}
+We thank the reviewers for their constructive comments.
+Our detailed responses to their comments can be found below.
+For convenience, changes are highlighted in red in the revised version of the manuscript. 
+
+We look forward to hearing from you.
+
+\closing{Sincerely, the authors.}
+
+%%% REVIEWER 2 %%%
+\noindent \textbf{\large Authors' answer to Reviewer \#2}
+
+\begin{itemize}
+
+	\item 
+	{This is an excellent paper of great importance to the growing ensemble DFT community, as well as the wider formal DFT community. 
+	It outlines a new method for generating an ensemble-weight-dependent correlation approximation based on uniform electron gas model systems, called the eLDA. 
+	This approach to generating a local density functional approximation to the correlation energy uses an expansion of the correlation energy functional around the Kohn-Sham state density for the state whose excitation energy is of interest. 
+	The authors embed this expression of approximate ensemble effects for a two-electron finite uniform electron gas inside an infinite uniform electron gas, in order to build upon the traditional, ground-state LDA and make their approach applicable to many-electron systems. 
+	This is explicitly connected to previous work on the generalized adiabatic connection for ensembles and the ghost interaction correction, which makes clear how the authors relate exact correlation ensemble effects to the contribution from 2-electron LDA correlation differences. 
+	The approach is demonstrated with a clever use of one-dimensional boxes that allow investigation of its behavior in different correlation-strength regimes. 
+
+	The paper is significant, well written, and thoughtful. 
+	I recommend it's publication, though I do have some suggestions for improving its accessibility to a wider audience. 
+	I also have some questions, answers to which might improve the work's interest and utility for formal DFT investigators, if the answers are readily available. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 4: barred correlation per particle is introduced implicitly in Eqn 41. 
+	Some pieces of the later discussion of this quantity might be helpful here, since this quantity appears in discussion of eqns 48 and 49, }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 4: It would be helpful to note clearly near eqn 40 that the authors' focus on LDA correlation differs from what many readers will be used to in ground-state LDA, namely using LDA exchange as well, instead of combining it with HF Hartree-exchange as is done here. 
+	The combination of exchange and correlation leads to some well-known behavior that readers should not rely upon when reading this work, so it would be a helpful gesture to remind them. 
+}
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 5: The authors' expansion of the correlation energy around the $I$th state and its resulting neglect of correlation effects between states more remote from one another might affect evaluation and analysis of the approximation and/or the embedding scheme. 
+	Could the authors note around eqn 47 somewhere how they decided this expansion was valid and useful, as well as how they anticipate this approximation might affect their later evaluation and analysis of the approximation, and similar for the embedding scheme? 
+	This is mentioned elsewhere in the text, but treating it here would bolster the authors' narrative and support their choices more. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 5: Though the ringium model is developed elsewhere in the literature in great detail, a diagram for readers not as familiar with it would be a kindness. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 6: How well does equation 53 work in the low-density limit, or in the regime approaching the low-density limit? 
+	Their previous work has noted elsewhere the logarithmic behavior of correlation for this model in that regime. 
+	Is it important here? 
+	To mimic parametrizations used in ground-state LDA, both pieces of correlation behavior would be captured, so readers may question this as I do. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 6: Does the embedding scheme mean that the weight-dependence of the two-electron finite uniform system would ideally capture the weight-dependence for the infinite system? 
+	And then subsequently that such an effect is being neglected by expressing this as the correlation for the two-electron ring system only? 
+	Or is that not the correct way to think about this way of embedding? 
+	I wonder if an explanatory diagram for the embedding scheme might clarify my thinking here, particularly if my thinking is wrong! }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 7: Another diagram suggestion: unfamiliar readers might be helped by a pedagogical diagram of your box systems, to help folks see how the different box lengths correspond to different correlation-strength regimes. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 7: Does strong correlation always result in non-linear ghosts uncorrected by the GIC-eLDA, or is it particularly difficult or changed by the embedding scheme somehow? 
+	Is this result influenced by the state mixing shown by FCI in Figure 3's discussion? }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 7: In the penultimate paragraph on this page, the discussion of Eqns 47 and 49 and the variation in the ensemble weights touches on one of the more subtle results of the GIC-eLDA, in my opinion, so it would be best to more explicitly describe this and its tie to the aforementioned equations.}
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Fig. 1: It would be nice to see plots of these exact quantities for comparison, since there are layers of approximation and assumptions here. 
+	Either that, or some similar demonstrations for the models used to build GIC-eLDA. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Fig. 2: Why does the crossover point for the 1st excitation curves disappear for $L=8\pi$? }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 8: If the authors have evidence of behavior between $w=(0,0)$ and the equiensemble, instead of just these endpoints, that would be interesting to mention for the eDFT crowd. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Are there similar issues with combining HF exchange with LDA C as seen in the ground-state? 
+	If not, why not? }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Figure 3 discussion: Will eLDA always overestimate double excitations? 
+	It's hard to see differences for small $L$. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Clear statement that $w=(0,0)$ is the conventional ground-state HF X+LDA C KS orbital energy difference result should come earlier in the manuscript, to guide less familiar readers. 
+	It currently occurs on page 9. }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Page 9: Is the negligible effect of the second term of Eqn 51 on the excitation energies due to the focus on uniform systems or verified via FCI on boxium? }
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Figure 6: Do the ground-state and equiensemble results for doubles converge as $N$ goes to infinity?}
+	\\
+	\alert{bla bla bla}
+
+	\item 
+	{Figure 6: Why is $N=7$ the number of particles where the DeltaC influence vanishes? 
+	Does it remain negligible for higher particle numbers? }
+	\\
+	\alert{bla bla bla}
+	
+\end{itemize}
+
+ 
+\end{letter}
+\end{document}
+
+
+
+
+
+

Response_Letter/UPS_letterhead.sty

@@ -0,0 +1,70 @@
+%ANU etterhead Yves
+%version 1.0	12/06/08
+%need to be improved
+
+
+\RequirePackage{graphicx}
+
+%%%%%%%%%%%%%%%%%%%%% DEFINE USER-SPECIFIC MACROS BELOW %%%%%%%%%%%%%%%%%%%%%
+\def\Who     {Pierre-Fran\c{c}ois Loos}
+\def\What    {Dr}
+\def\Where   {Universit\'e Paul Sabatier}
+\def\Address {Laboratoire de Chimie et Physique Quantiques}
+\def\CityZip {Toulouse, France}
+\def\Email   {loos@irsamc.ups-tlse.fr}
+\def\TEL     {+33 5 61 55 73 39}
+\def\URL     {} % NOTE: use $\sim$ for tilde
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MARGINS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\textwidth       6in
+\textheight      9.25in
+\oddsidemargin   0.25in
+\evensidemargin  0.25in
+\topmargin       -1.50in
+\longindentation 0.50\textwidth
+\parindent       5ex
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\address{
+    \includegraphics[height=0.7in]{CNRS_logo.pdf}     \hspace*{\fill}\includegraphics[height=0.7in]{UPS_logo.pdf}
+	\\
+	\hrulefill
+	\\
+	{\small \What~\Who\hspace*{\fill} Telephone:\ \TEL
+	\\
+	\Where\hspace*{\fill}  Email:\ \Email
+	\\
+	\Address\hspace*{\fill}
+	\\
+	\CityZip\hspace*{\fill} \URL}
+	 }
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%% OTHER MACROS BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%\signature{\What~\Who}
+
+\def\opening#1{\ifx\@empty\fromaddress
+ \thispagestyle{firstpage}
+ \hspace*{\longindendation}\today\par
+ \else \thispagestyle{empty}
+ {\centering\fromaddress \vspace{5\parskip} \\
+\today\hspace*{\fill}\par}
+ \fi
+ \vspace{3\parskip}
+ {\raggedright \toname \\ \toaddress \par}\vspace{3\parskip}
+ \noindent #1\par\raggedright\parindent 5ex\par
+ }
+
+%I do not know what does the macro below
+
+%\long\def\closing#1{\par\nobreak\vspace{\parskip}
+ %\stopbreaks
+ %\noindent
+ %\ifx\@empty\fromaddress\else
+ %\hspace*{\longindentation}\fi
+ %\parbox{\indentedwidth}{\raggedright
+ %\ignorespaces #1\vskip .65in
+ %\ifx\@empty\fromsig
+ %\else \fromsig \fi\strut}
+ %\vspace*{\fill}
+% \par}