102 citations · 1.1k across the 44 of their papers we have counts for
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Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
Lucien Dupuy, Toni Chiti, Jérémy Morere +1
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic t…
Generalized local potential functional embedding theory of localized orbitals
Wafa Makhlouf, Bruno Senjean, Emmanuel Fromager
In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedd…
Exactly factorized molecular Kohn-Sham density functional theory
Lucien Dupuy, Benjamin Lasorne, Emmanuel Fromager
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the…
Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
Lucien Dupuy, Emmanuel Fromager
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the -centered (Nc) ensemble extension of density functiona…