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Manu: added refs about state-driven correlations

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Emmanuel Fromager 2020-02-25 16:17:45 +01:00
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Manuscript/eDFT.bib
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@ -3596,6 +3596,17 @@
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}} 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"
}
@article{Gould_2019, @article{Gould_2019,
Author = {Gould, Tim and Pittalis, Stefano}, Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2018-10-24 22:38:52 +0200}, Date-Added = {2018-10-24 22:38:52 +0200},
@ -6621,6 +6632,21 @@
Year = {2018}, Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022513}} 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.}
}
@article{Serrano-Andres_1993, @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.}, Author = {Serrano-Andr\'es, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.},
Date-Added = {2018-10-24 22:38:52 +0200}, Date-Added = {2018-10-24 22:38:52 +0200},