102 citations · 1.1k across the 44 of their papers we have counts for
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Ensemble density functional theory of ground and excited energy levels
Emmanuel Fromager
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfill…
Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
Filip Cernatic, Emmanuel Fromager, Saad Yalouz
In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (…
Extended -centered ensemble density functional theory of double electronic excitations
Filip Cernatic, Emmanuel Fromager
A recent work [arXiv:2401.04685] has merged -centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providi…
Neutral electronic excitations and derivative discontinuities: An extended -centered ensemble density functional theory perspective
Filip Cernatic, Pierre-François Loos, Bruno Senjean +1
This work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent …