diff --git a/Manuscript/eDFT.tex b/Manuscript/eDFT.tex index 77b5984..eeebb47 100644 --- a/Manuscript/eDFT.tex +++ b/Manuscript/eDFT.tex @@ -235,7 +235,7 @@ In Eq.~\eqref{eq:F}, $\hHc$ is the core Hamiltonian (including kinetic and elect (\mu\nu|\la\si) = \iint \frac{\AO\mu(\br_1) \AO\nu(\br_1) \AO\la(\br_2) \AO\si(\br_2)}{\abs{\br_1 - \br_2}} d\br_1 d\br_2 \end{equation} are two-electron repulsion integrals, -$\bE{Hxc}{\bw}[\n{}{}(\br)] = \n{}{}(\br) \be{Hxc}{\bw}[\n{}{}(\br)]$ and $\be{Hxc}{\bw}[\n{}{}(\br)]$ is the weight-dependent correlation functional to be built in the present study. +$\bE{Hxc}{\bw}[\n{}{}(\br)] = \n{}{}(\br) \be{Hxc}{\bw}[\n{}{}(\br)]$ and $\be{Hxc}{\bw}[\n{}{}(\br)]$ is the weight-dependent Hartree-exchange-correlation functional to be built in the present study. The one-electron ensemble density is \begin{equation} \n{}{\bw}(\br) = \sum_{\mu\nu} \AO{\mu}(\br) \, \eGamma{\mu\nu}{\bw} \, \AO{\nu}(\br), @@ -266,15 +266,15 @@ Following Deur and Fromager, \cite{Deur_2018b} it is possible to extract individ + \LZ{Hxc}{} + \DD{Hxc}{(I)}. \end{multline} Note that a \emph{single} KS-eDFT calculation is required to extract the three individual energies. -The correlation part of the (state-independent) Levy-Zahariev shift and the so-called derivative discontinuity are given by +\alert{Mention LIM?} +The (state-independent) Levy-Zahariev shift and the so-called derivative discontinuity are given by \begin{align} \LZ{Hxc}{} & = - \int \left. \fdv{\be{Hxc}{\bw}[\n{}{}]}{\n{}{}(\br)} \right|_{\n{}{} = \n{}{\bw}(\br)} \n{}{\bw}(\br)^2 d\br, \\ \DD{Hxc}{(I)} & = \sum_{J>0} (\delta_{IJ} - \ew{J}) \int \left. \pdv{\be{Hxc}{\bw}[\n{}{}]}{\ew{J}}\right|_{\n{}{} = \n{}{\bw}(\br)} \n{}{\bw}(\br) d\br. \end{align} Because the Levy-Zahariev shift is state independent, it does not contribute to excitation energies [see Eq.~\eqref{eq:Ex}]. -The only remaining piece of information to define at this stage is the weight-dependent correlation functional $\be{Hxc}{\bw}(\n{}{})$. -\alert{Mention LIM?} +The only remaining piece of information to define at this stage is the weight-dependent Hartree-exchange-correlation functional $\be{Hxc}{\bw}(\n{}{})$. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Density-functional approximations for ensembles}