diff --git a/Manuscript/eDFT.tex b/Manuscript/eDFT.tex index 2f05209..5411d9a 100644 --- a/Manuscript/eDFT.tex +++ b/Manuscript/eDFT.tex @@ -819,7 +819,7 @@ Note that, within the approximation of Eq.~\eqref{eq:min_with_HF_ener_fun}, the optimized with a non-local exchange potential rather than a density-functional local one, as expected from Eq.~\eqref{eq:var_ener_gokdft}. This procedure is actually general, \ie, -applicable to not-necessarily spin polarized and real (higher-dimensional) systems. +applicable to not-necessarily spin-polarized and real (higher-dimensional) systems. As readily seen from Eq.~\eqref{eq:eHF-dens_mat_func}, inserting the ensemble density matrix into the HF interaction energy functional introduces unphysical \textit{ghost-interaction} errors \cite{Gidopoulos_2002, Pastorczak_2014, Alam_2016, Alam_2017, Gould_2017} @@ -834,9 +834,8 @@ as well as \textit{curvature}:\cite{Alam_2016,Alam_2017} \eeq The ensemble energy is of course expected to vary linearly with the ensemble weights [see Eq.~\eqref{eq:exact_GOK_ens_ener}]. -\manu{ The explicit linear weight dependence of the ensemble Hx energy is actually restored when evaluating the individual energy -levels on the basis of Eq.~\eqref{eq:exact_ind_ener_rdm}.} +levels on the basis of Eq.~\eqref{eq:exact_ind_ener_rdm}. Turning to the density-functional ensemble correlation energy, the following ensemble local-density approximation (eLDA) will be employed @@ -1031,9 +1030,9 @@ gaps, can be seen as more relevant in this context. \cite{Loos_2014a, Loos_2014b However, an obvious drawback of using finite uniform electron gases is that the resulting density-functional approximation for ensembles will inexorably depend on the number of electrons in the finite uniform electron gas (see below). -Here, we propose to construct a weight-dependent eLDA for the +Here, we propose to construct a weight-dependent LDA functional for the calculation of excited states in 1D systems by combining finite uniform electron gases with the -usual infinite uniform electron gas. +usual infinite uniform electron gas paradigm. As a finite uniform electron gas, we consider the ringium model in which electrons move on a perfect ring (\ie, a circle) but interact \textit{through} the ring. \cite{Loos_2012, Loos_2013a, Loos_2014b} The most appealing feature of ringium regarding the development of @@ -1209,9 +1208,9 @@ We use as basis functions the (orthonormal) orbitals of the one-electron system, \end{equation} with $ \mu = 1,\ldots,\nBas$ and $\nBas = 30$ for all calculations. The convergence threshold $\tau = \max{ \abs{ \bF{\bw} \bGam{\bw} -\bS - \bS \bGam{\bw} \bF{\bw}}}$ [see Eq.~\eqref{eq:commut_F_AO}] is set -to $10^{-5}$. For comparison, regular HF and KS-DFT calculations -are performed with the same threshold. +\bS - \bS \bGam{\bw} \bF{\bw}}}$ [see Eq.~\eqref{eq:commut_F_AO}] of the KS-DFT self-consistent calculation is set +to $10^{-5}$. +%For comparison, regular HF and KS-DFT calculations are performed with the same threshold. In order to compute the various density-functional integrals that cannot be performed in closed form, a 51-point Gauss-Legendre quadrature is employed.