diff --git a/Manuscript/FarDFT.tex b/Manuscript/FarDFT.tex index af19c0e..6d43bc5 100644 --- a/Manuscript/FarDFT.tex +++ b/Manuscript/FarDFT.tex @@ -49,6 +49,7 @@ \newcommand{\F}[2]{F_{#1}^{#2}} \newcommand{\Ts}[1]{T_\text{s}^{#1}} \newcommand{\eps}[2]{\varepsilon_{#1}^{#2}} +\newcommand{\Eps}[2]{\mathcal{E}_{#1}^{#2}} \newcommand{\e}[2]{\epsilon_{#1}^{#2}} \newcommand{\kin}[2]{t_\text{#1}^{#2}} \newcommand{\E}[2]{E_{#1}^{#2}} @@ -91,11 +92,12 @@ \newcommand{\hGamma}[2]{\Hat{\Gamma}_{#1}^{#2}} \newcommand{\eHc}[1]{h_{#1}} \newcommand{\eF}[2]{F_{#1}^{#2}} +\newcommand{\ON}[2]{f_{#1}^{#2}} % Numbers \newcommand{\Nens}{M} \newcommand{\Nel}{N} -\newcommand{\Nbas}{K} +\newcommand{\Norb}{K} % Ao and MO basis \newcommand{\MO}[2]{\phi_{#1}^{#2}} @@ -228,13 +230,13 @@ From the GOK-DFT ensemble energy expression in Eq.~\eqref{eq:Ew-GOK}, we obtain \label{eq:dEdw} \pdv{\E{}{\bw}}{\ew{I}} = \E{}{(I)} - \E{}{(0)} - = \eps{I}{\bw} - \eps{0}{\bw} + \left. \pdv{\E{\xc}{\bw}[\n{}{}]}{\ew{I}} \right|_{\n{}{} = \n{}{\bw}}, + = \Eps{I}{\bw} - \Eps{0}{\bw} + \left. \pdv{\E{\xc}{\bw}[\n{}{}]}{\ew{I}} \right|_{\n{}{} = \n{}{\bw}}, \end{equation} -\titou{where $\eps{I}{\bw}$ is the $I$th KS orbital energy (T2: wrong!)} given by the ensemble KS equation +where $\Eps{I}{\bw} = \sum_{p}^{\Norb} \ON{p}{(I)} \eps{p}{\bw}$, $\eps{p}{\bw}$ is the $p$th KS orbital energy given by the ensemble KS equation \begin{equation} \qty( -\frac{\nabla^2}{2} + \vext(\br{}) + \fdv{\E{\Hxc}{\bw}[\n{}{}]}{\n{}{}(\br{})}) \MO{p}{\bw}(\br{}) = \eps{p}{\bw} \MO{p}{\bw}(\br{}), \end{equation} -(where $\MO{p}{\bw}(\br{})$ is a KS orbital) and $\n{}{\bw} = \sum_{I=0}^{\Nens-1} \ew{I} \n{}{(I)}$ is the ensemble density. +(where $\MO{p}{\bw}(\br{})$ is a KS orbital), $\ON{p}{(I)}$ its occupancy for the state $I$, and $\n{}{\bw} = \sum_{I=0}^{\Nens-1} \ew{I} \n{}{(I)}$ is the ensemble density. Equation \eqref{eq:dEdw} is our working equation for computing excitation energies. %%%%%%%%%%%%%%%%%% @@ -476,8 +478,8 @@ As concluding remarks, we would like to say that, what we have done is awesome. %%% ACKNOWLEDGEMENTS %%% %%%%%%%%%%%%%%%%%%%%%%%% \begin{acknowledgements} -PFL acknowledges funding from the \textit{Centre National de la Recherche Scientifique}. CM thanks the \textit{Universit\'e Paul Sabatier} (Toulouse, France) for a PhD scholarship. +PFL acknowledges funding from the \textit{Centre National de la Recherche Scientifique}. \end{acknowledgements} %%%%%%%%%%%%%%%%%%%%