update SI figures

Manuscript/eDFT.bib

@@ -1,7 +1,7 @@
 %% This BibTeX bibliography file was created using BibDesk.
 %% http://bibdesk.sourceforge.net/
 
-%% Created for Pierre-Francois Loos at 2020-02-15 22:24:41 +0100 
+%% Created for Pierre-Francois Loos at 2020-03-09 08:48:49 +0100 
 
 
 %% Saved with string encoding Unicode (UTF-8) 
@@ -216,7 +216,8 @@
 	Pages = {1884},
 	Title = {Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities},
 	Volume = {51},
-	Year = {1983}}
+	Year = {1983},
+	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.51.1884}}
 
 @article{Schulz_1993,
 	Author = {H. J. Schulz},
@@ -384,7 +385,8 @@
 	Pages = {094106},
 	Title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation},
 	Volume = {150},
-	Year = {2019}}
+	Year = {2019},
+	Bdsk-Url-1 = {https://doi.org/10.1063/1.5084312}}
 
 @book{NISTbook,
 	Address = {New York},
@@ -2453,14 +2455,12 @@
 	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}}
 
 @article{Casida_2012,
-author = {Casida, M.E. and Huix-Rotllant, M.},
-title = {Progress in Time-Dependent Density-Functional Theory},
-journal = {Annu. Rev. Phys. Chem.},
-volume = {63},
-pages = {287},
-year = {2012},
-}
-
+	Author = {Casida, M.E. and Huix-Rotllant, M.},
+	Journal = {Annu. Rev. Phys. Chem.},
+	Pages = {287},
+	Title = {Progress in Time-Dependent Density-Functional Theory},
+	Volume = {63},
+	Year = {2012}}
 
 @article{Catalan_2006,
 	Author = {Catal\'an, J. and {de Paz}, J. L. G.},
@@ -3371,27 +3371,24 @@ year = {2012},
 	Bdsk-Url-1 = {https://doi.org/10.1016/0020-7381(72)80032-9}}
 
 @article{Fromager_2015,
-  title={On the exact formulation of multi-configuration density-functional theory: electron density versus   orbitals occupation},
-  author={Fromager, Emmanuel},
-  journal={Mol. Phys.},
-  volume={113},
-  number={5},
-  pages={419},
-  year={2015},
-  publisher={Taylor \& Francis},
-  url={https://doi.org/10.1080/00268976.2014.993342}
-}
-
+	Author = {Fromager, Emmanuel},
+	Journal = {Mol. Phys.},
+	Number = {5},
+	Pages = {419},
+	Publisher = {Taylor \& Francis},
+	Title = {On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation},
+	Url = {https://doi.org/10.1080/00268976.2014.993342},
+	Volume = {113},
+	Year = {2015},
+	Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2014.993342}}
 
 @article{Fromager_2020,
-    title={Individual correlations in ensemble density-functional theory: State-driven/density-driven decomposition without        additional Kohn-Sham systems},
-    author={Emmanuel Fromager},
-    eprint={2001.08605},
-    archivePrefix={arXiv},
-    primaryClass={physics.chem-ph},
-    year={2020},
-}
-
+	Archiveprefix = {arXiv},
+	Author = {Emmanuel Fromager},
+	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{Fukuto_2005,
 	Author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
@@ -3620,15 +3617,14 @@ year = {2012},
 	Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}}
 
 @article{Gould_2019_insights,
-author = "Tim Gould and Stefano Pittalis",
-title = "{Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in    Atoms}",
-year = "2019",
-month = "10",
-url = "https://chemrxiv.org/articles/                                                                               Density_Driven_Correlations_in_Ensemble_Density_Functional_Theory_Insights_from_Simple_Excitations_in_Atoms/        9947249",
-doi = "10.26434/chemrxiv.9947249.v1"
-}
-
-
+	Author = {Tim Gould and Stefano Pittalis},
+	Doi = {10.26434/chemrxiv.9947249.v1},
+	Month = {10},
+	Title = {{Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms}},
+	Url = {https://chemrxiv.org/articles/ Density_Driven_Correlations_in_Ensemble_Density_Functional_Theory_Insights_from_Simple_Excitations_in_Atoms/ 9947249},
+	Year = {2019},
+	Bdsk-Url-1 = {https://chemrxiv.org/articles/%20Density_Driven_Correlations_in_Ensemble_Density_Functional_Theory_Insights_from_Simple_Excitations_in_Atoms/%209947249},
+	Bdsk-Url-2 = {https://doi.org/10.26434/chemrxiv.9947249.v1}}
 
 @article{Gould_2019,
 	Author = {Gould, Tim and Pittalis, Stefano},
@@ -6656,19 +6652,16 @@ doi = "10.26434/chemrxiv.9947249.v1"
 	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022513}}
 
 @article{Senjean_2020,
-author = {Senjean, Bruno and Fromager, Emmanuel},
-title = {N-centered ensemble density-functional theory for open systems},
-journal = {Int. J. Quantum Chem.},
-volume = {n/a},
-number = {n/a},
-pages = {e26190},
-keywords = {embedding, ensemble density-functional theory, fractional electron number, grand canonical energy, open systems},
-doi = {10.1002/qua.26190},
-url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26190},
-eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26190},
-abstract = {Abstract Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) are presented. Unlike the original formulation of the theory, these variants allow for the description of systems with a fractional electron number. While conventional DFT for open systems uses only the true electron density as basic variable, left/right N-centered ensemble DFT relies instead on (a) a fictitious ensemble density that integrates to a central (integral) number N of electrons, and (b) a grand canonical ensemble weight α which is equal to the deviation of the true electron number from N. Within such a formalism, the infamous derivative discontinuity that appears when crossing an integral number of electrons is described exactly through the dependence in α of the left and right N-centered ensemble Hartree-exchange-correlation density functionals. Incorporating N-centered ensembles into existing density-functional embedding theories is expected to pave the way toward the in-principle-exact description of an open fragment by means of a pure-state N-electron many-body wavefunction. Work is currently in progress in this direction.}
-}
-
+	Abstract = {Abstract Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) are presented. Unlike the original formulation of the theory, these variants allow for the description of systems with a fractional electron number. While conventional DFT for open systems uses only the true electron density as basic variable, left/right N-centered ensemble DFT relies instead on (a) a fictitious ensemble density that integrates to a central (integral) number N of electrons, and (b) a grand canonical ensemble weight {\^I}$\pm$ which is equal to the deviation of the true electron number from N. Within such a formalism, the infamous derivative discontinuity that appears when crossing an integral number of electrons is described exactly through the dependence in {\^I}$\pm$ of the left and right N-centered ensemble Hartree-exchange-correlation density functionals. Incorporating N-centered ensembles into existing density-functional embedding theories is expected to pave the way toward the in-principle-exact description of an open fragment by means of a pure-state N-electron many-body wavefunction. Work is currently in progress in this direction.},
+	Author = {Senjean, Bruno and Fromager, Emmanuel},
+	Date-Modified = {2020-03-09 08:48:49 +0100},
+	Doi = {10.1002/qua.26190},
+	Journal = {Int. J. Quantum Chem.},
+	Keywords = {embedding, ensemble density-functional theory, fractional electron number, grand canonical energy, open systems},
+	Pages = {e26190},
+	Title = {N-centered ensemble density-functional theory for open systems},
+	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26190},
+	Bdsk-Url-2 = {https://doi.org/10.1002/qua.26190}}
 
 @article{Serrano-Andres_1993,
 	Author = {Serrano-Andr\'es, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.},
@@ -8911,20 +8904,20 @@ abstract = {Abstract Two (so-called left and right) variants of N-centered ensem
 	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90277-3}}
 
 @article{Vignale_2008,
-  title = {Real-time resolution of the causality paradox of time-dependent density-functional theory},
-  author = {Vignale, Giovanni},
-  journal = {Phys. Rev. A},
-  volume = {77},
-  issue = {6},
-  pages = {062511},
-  numpages = {9},
-  year = {2008},
-  month = {Jun},
-  publisher = {American Physical Society},
-  doi = {10.1103/PhysRevA.77.062511},
-  url = {https://link.aps.org/doi/10.1103/PhysRevA.77.062511}
-}
-
+	Author = {Vignale, Giovanni},
+	Doi = {10.1103/PhysRevA.77.062511},
+	Issue = {6},
+	Journal = {Phys. Rev. A},
+	Month = {Jun},
+	Numpages = {9},
+	Pages = {062511},
+	Publisher = {American Physical Society},
+	Title = {Real-time resolution of the causality paradox of time-dependent density-functional theory},
+	Url = {https://link.aps.org/doi/10.1103/PhysRevA.77.062511},
+	Volume = {77},
+	Year = {2008},
+	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.77.062511},
+	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.77.062511}}
 
 @article{Sagredo_2018,
 	Author = {Sagredo, Francisca and Burke, Kieron},