diff --git a/Revised_Manuscript/eDFT.tex b/Revised_Manuscript/eDFT.tex index 1487d8e..d60c719 100644 --- a/Revised_Manuscript/eDFT.tex +++ b/Revised_Manuscript/eDFT.tex @@ -17,6 +17,7 @@ \usepackage[normalem]{ulem} \newcommand{\titou}[1]{\textcolor{red}{#1}} \newcommand{\manu}[1]{\textcolor{blue}{#1}} +\newcommand{\manurev}[1]{\textcolor{red}{#1}} \newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} \newcommand{\trashEF}[1]{\textcolor{blue}{\sout{#1}}} @@ -589,15 +590,30 @@ following ensemble local-density approximation (eLDA) will be employed \beq\label{eq:eLDA_corr_fun} \E{c}{\bw}[\n{}{}]\approx \int \n{}{}(\br{}) \e{c}{\bw}(\n{}{}(\br{})) d\br{}, \eeq -where the ensemble correlation energy per particle +where the \manurev{\textit{weight-dependent}} ensemble correlation +energy per particle \manurev{will have the general +expression} \beq\label{eq:decomp_ens_correner_per_part} -\e{c}{\bw}(\n{}{})=\sum_{K\geq 0}w_K\be{c}{(K)}(\n{}{}) +\e{c}{\bw}(\n{}{})=\sum_{K\geq 0}w_K\be{c}{(K)}(\n{}{}). \eeq -is explicitly \textit{weight dependent}. -As shown in Sec.~\ref{sec:eDFA}, the latter can be constructed -from a finite uniform electron gas model. -\titou{Note that, here, only the correlation part is treated at the KS level while we rely on exact HF exchange. +\manurev{Note that, at this level of approximation, which is expected to +be exact for any \textit{uniform} +system, the +density-functional correlation components $\be{c}{(K)}(\n{}{})$ are +weight-\textit{independent}, unlike in the exact theory \cite{Fromager_2020}. +As discussed further in Sec.~\ref{sec:eDFA}, these components can be +extracted from a +finite uniform electron gas model for which density-functional correlation excitation +energies can be computed. +} +\titou{Note also that, here, only the correlation part of the ensemble +energy is treated at the +DFT level while we rely on HF exchange. This is different from the usual context where both exchange and correlation are treated at the LDA level which gives compensation of errors.} +\manu{Manu: I changed a bit your sentence. Is this fine? Maybe we should add +that we are not interested in accurate ensemble energies. Error +cancellations may occur when computing excitation +energies, which are the quantities we are truly interested in.} The resulting KS-eLDA ensemble energy obtained via Eq.~\eqref{eq:min_with_HF_ener_fun} reads