diff --git a/Manuscript/eDFT.tex b/Manuscript/eDFT.tex index 3e240dc..89b968e 100644 --- a/Manuscript/eDFT.tex +++ b/Manuscript/eDFT.tex @@ -1290,7 +1290,7 @@ ensemble KS orbitals in the presence of GIE {[see Eqs.~\eqref{eq:min_with_HF_ene Figure \ref{fig:EIvsW} reports the behavior of the three KS-eLDA individual energies as functions of the weights. \manu{ -We first notice that, unlike in the exact theory, we do not obtain +Unlike in the exact theory, we do not obtain straight horizontal lines when plotting these energies, which is in agreement with the curvature of the GIC-eLDA ensemble energy discussed previously. Interestingly, the @@ -1300,13 +1300,12 @@ We see for example that, within the biensemble [$w_2=0$], the energy of the ground state increases with the first-excited-state weight $w_1$, thus showing that we ``deteriorate'' this state a little by optimizing the orbitals also for the first excited state. The reverse actually occurs in the triensemble -as $w_2$ increases. In most cases, the variations in the ensemble -weights are essentially -linear, as expected from the Taylor expansion in -Eq.~(\ref{eq:Taylor_exp_ind_corr_ener_eLDA}) and the expression in -Eq.~(\ref{eq:eLDA}) of the ensemble correlation energy per particle in -eLDA. As the correlation increases, the weight dependence of the first -excitation energy is reduced. On the other hand, switching from a bi- to a tri-ensemble +as $w_2$ increases. The variations in the ensemble +weights are essentially linear or quadratic. They are induced by the +eLDA functional, as readily seen from +Eqs.~(\ref{eq:Taylor_exp_ind_corr_ener_eLDA}) and +\eqref{eq:Taylor_exp_DDisc_term}. In the biensemble, the weight dependence of the first +excitation energy is reduced as the correlation increases. On the other hand, switching from a bi- to a triensemble systematically enhances the weight dependence, due to the lowering of the ground-state energy in this case, as $w_2$ increases. The reverse is observed for the second excitation energy.