48 citations · 78 across the 4 of their papers we have counts for
3 papers · 1 filter
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 (…
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 …
Ensemble Density Functional Theory of Neutral and Charged Excitations
Filip Cernatic, Bruno Senjean, Vincent Robert +1
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and -centered ensembl…