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Pierre-Francois Loos 2020-06-04 12:38:21 +02:00
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@ -26,14 +26,14 @@ We look forward to hearing from you.
%%% REVIEWER 1 %%% %%% REVIEWER 1 %%%
\noindent \textbf{\large Authors' answer to Reviewer \#1} \noindent \textbf{\large Authors' answer to Reviewer \#1}
\begin{itemize}
\item
{The authors describe the ensemble formulation of DFT or the Gross-Oliveira-Kohn DFT (GOK-DFT) in its Kohn-Sham formulation as a viable method for excited state calculations. They provide a very clear summary of the theory, followed by the main work of the paper which is the investigation of weight-dependent LDA-type xc functionals for eDFT calculations. The provide important insights on small systems with 2 electrons and functionals that are tailored for double excitations in these systems. The manuscript makes an important contribution to the field of DFT and should be accepted for publication. However, I would be grateful if the authors modify the paper slightly to address the following minor points and corrections:} {The authors describe the ensemble formulation of DFT or the Gross-Oliveira-Kohn DFT (GOK-DFT) in its Kohn-Sham formulation as a viable method for excited state calculations. They provide a very clear summary of the theory, followed by the main work of the paper which is the investigation of weight-dependent LDA-type xc functionals for eDFT calculations. The provide important insights on small systems with 2 electrons and functionals that are tailored for double excitations in these systems. The manuscript makes an important contribution to the field of DFT and should be accepted for publication. However, I would be grateful if the authors modify the paper slightly to address the following minor points and corrections:}
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\alert{We thank the reviewer for his/her kind comments. \alert{We thank the reviewer for his/her support.
His/her comments are addressed below.} His/her comments are addressed below.}
\begin{enumerate}
\item \item
{They should comment about what is needed (or even if it is possible) to develop a weight-dependent universal xc functional for eDFT calculations instead of application-specific functionals as presented in this paper.} {They should comment about what is needed (or even if it is possible) to develop a weight-dependent universal xc functional for eDFT calculations instead of application-specific functionals as presented in this paper.}
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@ -45,27 +45,29 @@ We look forward to hearing from you.
\alert{This has been fixed.} \alert{This has been fixed.}
\item \item
{The density $n(r)$ used in equation 21, 9, 10 and more doesn't represent any specific density. {Not clear what density is used in equation 21: From the discussion that follows this appears to not be the ensemble density (which is weight dependent and I would expect it to be used here) but the density only for the ground state Slater determinant. The authors should explain why this is so. }
In the case of equation 21, we simply present the well-known Dirac-exchange density functional and, by definition of a density functional, we don't have to specify in its formulation to which density it is applied but only that it is a mathematical object applying to any density $n(r)$. \\
Of course, when we will use this functional or any other one in our work we will surely apply it to the ensemble Density $n^w(r)$ and the notation will be carefully modified accordingly. } \alert{The density $n$ used in Eq.~(21), (9), (10) can be any density and does not represent any specific density.
In the case of Eq.~(21), we simply present the well-known Dirac-exchange density functional and, by definition of a density functional, does not need to specify in its formulation to which density it is applied but only that it is a mathematical object applying to any density $n(r)$.
Of course, when we will use this functional or any other one in our work we will surely apply it to the ensemble density $n^w(r)$ and the notation will be carefully modified accordingly. }
\item \item
{Change "Third, we add up correlation effects" to "Third, we include correlation effects"} {Change "Third, we add up correlation effects" to "Third, we include correlation effects"}
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\alert{ This has been fixed.} \alert{This has been fixed.}
\item \item
{Change "studied in excruciated details" to "studied extensively"} {Change "studied in excruciated details" to "studied extensively"}
\\ \\
\alert{ This has been fixed.} \alert{This has been fixed.}
\item \item
{They need to be a bit more consistent with their notation as in equation 9 and elsewhere "$n(r)$" should be the ensemble (weight-dependent) density "$n^w(r)$". {They need to be a bit more consistent with their notation as in equation 9 and elsewhere "$n(r)$" should be the ensemble (weight-dependent) density "$n^w(r)$".
I don?t believe they defined "$n(r)$" in the paper so I don?t know which density it represents. } I don?t believe they defined "$n(r)$" in the paper so I don?t know which density it represents. }
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\alert{See our response to 6.} \alert{See our response to 4.}
\item \item
{Even if it sounds trivial, they should explain why the exact xc functional should have linear dependence in the excitation energies as a function of the weight value.} {Even if it sounds trivial, they should explain why the exact xc functional should have linear dependence in the excitation energies as a function of the weight value.}
@ -85,7 +87,7 @@ Of course, when we will use this functional or any other one in our work we will
The use of an approximate weight-dependant xc-functional could reduce the ensemble energy curvature and give less weight-dependant excitation energies but it is reasonable to admit that it also could make things worse it the weight-dependency of the functional is poorly chosen. The use of an approximate weight-dependant xc-functional could reduce the ensemble energy curvature and give less weight-dependant excitation energies but it is reasonable to admit that it also could make things worse it the weight-dependency of the functional is poorly chosen.
That is why the construction of "good" weight-dependant xc-functionals is a really challenging matter in eDFT.} That is why the construction of "good" weight-dependant xc-functionals is a really challenging matter in eDFT.}
\end{itemize} \end{enumerate}
\end{letter} \end{letter}
\end{document} \end{document}