From a05227b9991067661f74da767761fcce743470f3 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 8 Apr 2020 14:14:01 +0200 Subject: [PATCH] H2 res --- Manuscript/FarDFT.bib | 12 +++++++++++- Manuscript/FarDFT.tex | 3 ++- 2 files changed, 13 insertions(+), 2 deletions(-) diff --git a/Manuscript/FarDFT.bib b/Manuscript/FarDFT.bib index a96da14..8683b38 100644 --- a/Manuscript/FarDFT.bib +++ b/Manuscript/FarDFT.bib @@ -1,13 +1,23 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2020-04-08 13:05:55 +0200 +%% Created for Pierre-Francois Loos at 2020-04-08 14:13:22 +0200 %% Saved with string encoding Unicode (UTF-8) +@article{Fromager_2020, + Archiveprefix = {arXiv}, + Author = {Emmanuel Fromager}, + Date-Added = {2020-04-08 14:13:18 +0200}, + Date-Modified = {2020-04-08 14:13:18 +0200}, + Eprint = {2001.08605}, + Primaryclass = {physics.chem-ph}, + Title = {Individual correlations in ensemble density-functional theory: State-driven/density-driven decomposition without additional Kohn-Sham systems}, + Year = {2020}} + @article{Bottcher_1974, Author = {C. Bottcher and K. Docken}, Date-Added = {2020-04-08 13:03:40 +0200}, diff --git a/Manuscript/FarDFT.tex b/Manuscript/FarDFT.tex index 82d1c2f..28c4178 100644 --- a/Manuscript/FarDFT.tex +++ b/Manuscript/FarDFT.tex @@ -627,7 +627,8 @@ MOM excitation energies can then be obtained via GOK-DFT ensemble calculations b \Ex{\MOM}{(1)} = \E{}{\ew{}=1} - \E{}{\ew{}=0}. \end{equation} -The results gathered in Table \ref{tab:BigTab_H2} show that the GOK-DFT excitation energies obtained with the GIC-SeVWN5 functional at zero weight are the most accurate with an improvment of $0.25$ eV as compared to GIC-SVWN5 +The results gathered in Table \ref{tab:BigTab_H2} show that the GOK-DFT excitation energies obtained with the GIC-SeVWN5 functional at zero weight are the most accurate with an improvement of $0.25$ eV as compared to GIC-SVWN5, which is due to the ensemble derivative contribution of the eVWN5 functional. +The GIC-SeVWN5 excitation energies at equi-weights (\ie, $\ew{} = 1/2$) are less satisfactory, but still remains in good agreement with FCI, with again a small improvement as compared to GIC-SVWN5. %%% TABLE I %%% \begin{table*}