102 citations · 1.1k across the 44 of their papers we have counts for
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Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation
Killian Deur, Emmanuel Fromager
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is the DFT analog of state-averaged wavefunction-based (SA-WF) methods. In GOK-DFT, the state-averaged (so-cal…
Multiple impurities and combined local density approximations in Site-Occupation Embedding Theory
Bruno Senjean, Naoki Nakatani, Masahisa Tsuchiizu +1
Site-occupation embedding theory (SOET) is an in-principle-exact multi-determinantal extension of density-functional theory for model Hamiltonians. Various extensions of recent dev…
Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles
Bruno Senjean, Emmanuel Fromager
Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-fu…
Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer
Killian Deur, Laurent Mazouin, Bruno Senjean +1
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground-…