diff --git a/Manuscript/eDFT.tex b/Manuscript/eDFT.tex index 612e4cc..e960008 100644 --- a/Manuscript/eDFT.tex +++ b/Manuscript/eDFT.tex @@ -627,7 +627,9 @@ Tr}\left[{\bm F}^{(L)}\frac{\partial \bmg^{(L)}}{\partial w_K}\right] . \eeq -\subsection{Two-step ghost-interaction-corrected calculation} +\subsection{Ensemble +correlation LDA and ghost interaction correction +} In order to compute (approximate) energy levels within generalized GOK-DFT we use a two-step procedure. The first step consists in @@ -642,7 +644,7 @@ At this level of approximation, the two correlation functionals $\overline{E}^{{\bw}}_{\rm c}[n]$ and ${E}^{{\bw}}_{\rm c}[n]$ are actually identical and can be expressed as -\beq +\beq\label{eq:eLDA_corr_fun} {E}^{{\bw}}_{\rm c}[n]=\int d\br\;n(\br)\epsilon_{c}^{\bw}(n(\br)). \eeq @@ -683,7 +685,27 @@ n({\br})}\left(n_{\bmg^{(I)}}(\br)-n_{\bmg^{\bw}}(\br)\right) \nonumber\\ &&+\sum_{K>0}\left(\delta_{IK}-w_K\right)\left. \dfrac{\partial {E}^{{\bw}}_{\rm c}\left[n\right]}{\partial w_K}\right|_{n=n_{\bmg^{\bw}}} -. +, +\eeq +thus leading to the final implementable expression [see Eq.~(\ref{eq:eLDA_corr_fun})] +\beq +E^{(I)}&&\approx{\rm +Tr}\left[{\bmg}^{(I)}{\bm h}\right] ++\frac{1}{2} \Tr(\bmg^{(I)} \, \bG \, +\bmg^{(I)}) +\nonumber\\ +&&+\int d\br\, +{\epsilon}^{{\bw}}_{\rm +c}(n_{\bmg^{\bw}}(\br))\,n_{\bmg^{(I)}}(\br) +\nonumber\\ +&& ++\int d\br\,\left.\dfrac{\partial {\epsilon}^{{\bw}}_{\rm +c}(n)}{\partial n}\right|_{n=n_{\bmg^{\bw}}(\br)}n_{\bmg^{\bw}}(\br)\left(n_{\bmg^{(I)}}(\br)-n_{\bmg^{\bw}}(\br)\right) +\nonumber\\ +&& ++\int d\br\,\sum_{K>0}\left(\delta_{IK}-w_K\right)n_{\bmg^{\bw}}(\br)\left. +\dfrac{\partial {\epsilon}^{{\bw}}_{\rm +c}(n)}{\partial w_K}\right|_{n=n_{\bmg^{\bw}}(\br)}. \eeq \alert{Secs. \ref{sec:KS-eDFT}-\ref{sec:E_I} should maybe be moved to an appendix or merged