From dbf6fc299ab2819af24d23c743fb852782fee27c Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 6 Jan 2020 18:25:03 +0100 Subject: [PATCH] added comment --- Manuscript/srDFT_SC.tex | 3 ++- new/O2_avtz/data/data_DFT_avtz | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/Manuscript/srDFT_SC.tex b/Manuscript/srDFT_SC.tex index 25404a8..2100b52 100644 --- a/Manuscript/srDFT_SC.tex +++ b/Manuscript/srDFT_SC.tex @@ -715,7 +715,8 @@ In other words, smooth potential energy surfaces are obtained with the present b More quantitatively, the values of $D_0$ are within chemical accuracy (\ie, an error below $1.4$ mHa) from the cc-pVTZ basis set when using the $\pbeontXi$ and $\pbeontns$ functionals, whereas such an accuracy is not even reached at the standard MRCI+Q/cc-pVQZ level of theory. Analyzing more carefully the performance of the different types of approximate density functionals, the results show that $\pbeontXi$ and $\pbeontns$ are very similar (the maximal difference on $D_0$ being 0.3 mHa), and that they give slightly more accurate results than $\pbeuegXi$. These findings provide two important clues on the role of the different physical ingredients used in these functionals: i) the explicit use of the on-top pair density coming from the CASSCF wave function [see Eq.~\eqref{eq:def_n2extrap}] is preferable over the use of the UEG on-top pair density [see Eq.~\eqref{eq:def_n2ueg}] which is somehow understandable, and ii) removing the dependency on any kind of spin polarization does not lead to significant loss of accuracy providing that one employs a qualitatively correct on-top pair density. The latter point is crucial as it shows that the spin polarization in density-functional approximations essentially plays the same role as the on-top pair density. -This could have significant implications for the construction of more robust families of density-functional approximations within DFT. +This could have significant implications for the construction of more robust families of density-functional approximations within DFT. +\manu{Also, we did not report the performance of the $\pbeuegns$ as the latter gave much poorer performance than the three other functionals. The essential reason for these bad performance comes from the fact the $\pbeuegns$ has no direct or indirect knowledge of the on-top pair density of the system. Therefore, it gives a correlation energy for the totally dissociated H$_{10}$ chain even if the on-top pair density is vanishing in that case, which necessary lowers the value of $D_0$. Therefore, from thereon we simply discard the $\pbeuegns$ functional. } \PFL{The functional $\pbeuegns$ is not mentioned and should be discarded at this stage (and explain why).} \subsection{Dissociation of diatomics} diff --git a/new/O2_avtz/data/data_DFT_avtz b/new/O2_avtz/data/data_DFT_avtz index e84ed30..03cbf24 100644 --- a/new/O2_avtz/data/data_DFT_avtz +++ b/new/O2_avtz/data/data_DFT_avtz @@ -6,4 +6,5 @@ 2.60 -150.12002711 3.00 -150.06398251 4.00 -149.96272858 +5.00 -149.88630151 10.00 -149.95859616