diff --git a/Manuscript/FarDFT.tex b/Manuscript/FarDFT.tex index 3627f09..4686f5f 100644 --- a/Manuscript/FarDFT.tex +++ b/Manuscript/FarDFT.tex @@ -380,17 +380,16 @@ where \label{eq:KS-energy} \Eps{I}{\bw} = \sum_{p}^{\nOrb} \ON{p}{(I)} \eps{p}{\bw} \end{equation} -is the energy of the $I$th KS state. -}%%%%%% end manuf - +is the energy of the $I$th KS state.\\ Equation \eqref{eq:dEdw} is our working equation for computing excitation energies from a practical point of view. Note that the individual KS densities $\n{\Det{I}{\bw}\left[n^{\bw}\right]}{}(\br{})=\sum_{p}^{\nOrb} \ON{p}{(I)} [\MO{p}{\bw}(\br{})]^2$ do -not necessarily match the \textit{exact} (interacting) individual-state densities as the non-interacting KS ensemble is expected to reproduce the true interacting ensemble density $\n{}{\bw}(\br{})$ defined in Eq.~\eqref{eq:nw}, and not each individual density. -Nevertheless, these densities can still be extracted in principle exactly from the KS ensemble as shown by Fromager. \cite{Fromager_2020} - -\manuf{ +not necessarily match the \textit{exact} (interacting) individual-state +densities $n_{\Psi_I}(\br)$ as the non-interacting KS ensemble is expected to reproduce the true interacting ensemble density $\n{}{\bw}(\br{})$ defined in Eq.~\eqref{eq:nw}, and not each individual density. +Nevertheless, these densities can still be extracted in principle +exactly from the KS ensemble as shown by Fromager. +\cite{Fromager_2020}.\\ In the following, we will work at the (weight-dependent) LDA level of approximation, \ie \beq @@ -402,13 +401,18 @@ level of approximation, \ie &\overset{\rm LDA}{\approx}& \left. \pdv{\e{\xc}{\bw{}}(\n{}{})}{\n{}{}} \right|_{\n{}{} = \n{}{}(\br{})} \n{}{}(\br{}) + \e{\xc}{\bw{}}(\n{}{}(\br{})). \eeq -In the following, we adopt the usual decomposition, and write down the weight-dependent xc functional as +We will also adopt the usual decomposition, and write down the weight-dependent xc functional as \begin{equation} - \e{\xc}{\ew{}}(\n{}{}) = \e{\ex}{\ew{}}(\n{}{}) + \e{\co}{\ew{}}(\n{}{}), + \e{\xc}{\bw{}}(\n{}{}) = \e{\ex}{\bw{}}(\n{}{}) + \e{\co}{\bw{}}(\n{}{}), \end{equation} -where $\e{\ex}{\ew{}}(\n{}{})$ and $\e{\co}{\ew{}}(\n{}{})$ are the weight-dependent exchange and correlation functionals, respectively. -} +where $\e{\ex}{\bw{}}(\n{}{})$ and $\e{\co}{\bw{}}(\n{}{})$ are the +weight-dependent density-functional exchange and correlation energies +per particle, respectively. +}%%%%%% end manuf +\manu{Maybe we should say a little bit more about how we will design +such approximations, or just say the design of these functionals will be +presented in the following...} %%%%%%%%%%%%%%%% %%%%%%% Manu: stuff that I removed from the first version %%%%% \iffalse%%%%