loos/FarDFT
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

H2 res

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-04-08 14:14:01 +02:00
parent 6cef03e9f3
commit a05227b999
2 changed files with 13 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
Manuscript/FarDFT.bib
View File

@ -1,13 +1,23 @@
%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/ %% 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) %% 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, @article{Bottcher_1974,
Author = {C. Bottcher and K. Docken}, Author = {C. Bottcher and K. Docken},
Date-Added = {2020-04-08 13:03:40 +0200}, Date-Added = {2020-04-08 13:03:40 +0200},

3
Manuscript/FarDFT.tex
View File

@ -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}. \Ex{\MOM}{(1)} = \E{}{\ew{}=1} - \E{}{\ew{}=0}.
\end{equation} \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 %%% %%% TABLE I %%%
\begin{table*} \begin{table*}