MCFUNEX: Multi-Configuration density-FUNctional theories for EXcited states

MCFUNEX is a 4-year “young researcher” project (starting October 1st, 2014) led by Emmanuel Fromager and funded by the French national research agency (ANR). A brief summary of the project can be found here.

Latest news

07/12/2018: Our new paper on an in-principle-exact extraction procedure of individual energy levels from a single ensemble DFT calculation is now available on arXiv.

26/07/2018: Our paper entitled “Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles” has been accepted for publication in Phys. Rev. A. The preprint is available here.

29/06/2018: Bruno Senjean (PhD student in the group under the supervision of E. Fromager) is awarded the Longuet-Higgins early career researcher prize 2017. Congratulations to Bruno !

15/06/2018: Our paper entitled “Multiple impurities and combined local density approximations in Site-Occupation Embedding Theory” is on arXiv.

06/06/2018: Our paper entitled “Site-occupation embedding theory using Bethe ansatz local density approximations” is published in Phys. Rev. B.

02/03/2018 [updated on the 02/08/2018]: our new paper entitled “Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer” is available on arXiv and is now published in Eur. Phys. J. B.

29/11/2017: our paper entitled “Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states” has been published in J. Chem. Phys.

07/09/2017: Emmanuel Fromager is awarded the 2017 scientific Prize “Espoirs de l'Université de Strasbourg”.

13/01/2017: our new paper entitled “Exact ensemble density functional theory for excited states in a model system: Investigating the weight dependence of the correlation energy” has been published in Phys. Rev. B today !

20/07/2016: our new paper entitled “Ghost interaction correction in ensemble density-functional theory for excited states with and without range separation” by Md. M. Alam, S. Knecht, and E. Fromager, Phys. Rev. A 94, 012511 (2016), is now online

17/06/2016: Laurent Mazouin, who is currently master student in the group, was awarded a PhD grant from the doctoral school in Chemistry at the University of Strasbourg. He will start on the 1st of October 2016. His project deals with the development of hybrid Green's function/density functional methods for model Hamiltonians.

29/03/2016: a tentative program for the kick-off MCFUNEX meeting held in Strasbourg on the 7th and 8th of April 2016 can be found here.

The meeting room is called “salle Ourisson”. It is located in the Le Bel Institute (see the map). Once you have entered the Institute building, follow the purple arrow. The room is on the first floor.

01/10/2015: Killian Deur started his PhD on ensemble density-functional theory for excited states in connection with the MCFUNEX project.

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