From 0e916b170c974a14b3dfeb88475338ccc14169e3 Mon Sep 17 00:00:00 2001 From: Emmanuel Fromager Date: Fri, 8 May 2020 11:29:40 +0200 Subject: [PATCH] Manu: done with my revisions. --- Response_Letter/Response_Letter.tex | 23 ++++++++++++++++------- 1 file changed, 16 insertions(+), 7 deletions(-) diff --git a/Response_Letter/Response_Letter.tex b/Response_Letter/Response_Letter.tex index e7a7dd7..3a62773 100644 --- a/Response_Letter/Response_Letter.tex +++ b/Response_Letter/Response_Letter.tex @@ -186,12 +186,11 @@ that the deviation from linearity of the ensemble energy would be zero.} \\ \alert{The legend of Fig.~2 was incorrect (the curves were mislabeled), but this has now been corrected. In the corrected Fig.~2 (which is now Fig.~4 in the revised -manuscript), the crossover point occurs for two different states that -belong to two different ensembles. In other words, this point is not +manuscript), the crossover point occurs for two different states in +two different ensembles. In other words, this point is not interesting anymore. The discussion of this Figure has become much more fluid: when the weight of a state increases, this state is stabilized -while the two others increase in energy (as it should). \manu{Well, the -energy of the first excited state still decreases when $w_2$ increases} +while the two others increase in energy (as it should). The discussion regarding this figure has been modified accordingly.} % \alert{It is clear from our derivations that the individual %correlation energies should vary with both the density {\it @@ -221,10 +220,20 @@ manuscrit before commenting on the plots.} If not, why not? } \\ \alert{Yes, as readily seen from the data provided in the -supplemental material, similar issues appear for excited states. +supplemental material, similar issues appear for excited states.\manu{I +would remove your sentence and be more optimistic (see what follows). Do +you agree?}\\ Interestingly, increasing the ensemble weights (which of course cannot -be done in conventional ground-state DFT) seems to reduce -errors} +be done in conventional ground-state DFT calculations) leads to a +significant improvement of the ground-state energy while either +improving or not deteriorating too much the excited-state energies, at +least in the weak correlation regime. The main reason is the +destabilization of the ground state that occurs when increasing the +weights assigned to the excited states. This major difference between +practical +conventional DFT (where the correlation energy would be overestimated) +and GOK-DFT calculations is a promising result that is +now highlighted in the revised manuscript.} %\manu{We need to check the tables in the SI} \item