From 2e73e1572419eed91c0e8648a77bf8114a84288a Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 4 Jun 2020 12:38:21 +0200 Subject: [PATCH] fix prob --- Response_Letter/Response_Letter.tex | 24 +++++++++++++----------- 1 file changed, 13 insertions(+), 11 deletions(-) diff --git a/Response_Letter/Response_Letter.tex b/Response_Letter/Response_Letter.tex index 4447a1f..d072742 100644 --- a/Response_Letter/Response_Letter.tex +++ b/Response_Letter/Response_Letter.tex @@ -26,14 +26,14 @@ We look forward to hearing from you. %%% 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:} \\ - \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.} + +\begin{enumerate} + \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.} \\ @@ -45,27 +45,29 @@ We look forward to hearing from you. \alert{This has been fixed.} \item - {The density $n(r)$ used in equation 21, 9, 10 and more doesn't represent any specific density. - 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. } + {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. } + \\ + \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 {Change "Third, we add up correlation effects" to "Third, we include correlation effects"} \\ - \alert{ This has been fixed.} + \alert{This has been fixed.} \item {Change "studied in excruciated details" to "studied extensively"} \\ - \alert{ This has been fixed.} + \alert{This has been fixed.} \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 "$n^w(r)$". I don?t believe they defined "$n(r)$" in the paper so I don?t know which density it represents. } \\ - \alert{See our response to 6.} + \alert{See our response to 4.} \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.} @@ -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. 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{document}