diff --git a/Manuscript/SI/EvsL_2.pdf b/Manuscript/SI/EvsL_2.pdf index 5ba520b..798208b 100644 Binary files a/Manuscript/SI/EvsL_2.pdf and b/Manuscript/SI/EvsL_2.pdf differ diff --git a/Manuscript/SI/EvsL_3.pdf b/Manuscript/SI/EvsL_3.pdf index 4a62efe..a813c66 100644 Binary files a/Manuscript/SI/EvsL_3.pdf and b/Manuscript/SI/EvsL_3.pdf differ diff --git a/Manuscript/SI/EvsL_4.pdf b/Manuscript/SI/EvsL_4.pdf index 6fc7547..82e22ec 100644 Binary files a/Manuscript/SI/EvsL_4.pdf and b/Manuscript/SI/EvsL_4.pdf differ diff --git a/Manuscript/SI/EvsL_5.pdf b/Manuscript/SI/EvsL_5.pdf index 0326e58..f62f82a 100644 Binary files a/Manuscript/SI/EvsL_5.pdf and b/Manuscript/SI/EvsL_5.pdf differ diff --git a/Manuscript/SI/EvsL_6.pdf b/Manuscript/SI/EvsL_6.pdf index 1412687..15af127 100644 Binary files a/Manuscript/SI/EvsL_6.pdf and b/Manuscript/SI/EvsL_6.pdf differ diff --git a/Manuscript/SI/EvsL_7.pdf b/Manuscript/SI/EvsL_7.pdf index 82e0781..b8074bf 100644 Binary files a/Manuscript/SI/EvsL_7.pdf and b/Manuscript/SI/EvsL_7.pdf differ diff --git a/Manuscript/eDFT.bib b/Manuscript/eDFT.bib index 9233ab6..9d41d3d 100644 --- a/Manuscript/eDFT.bib +++ b/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},