9 citations · 15 across the 6 of their papers we have counts for
6 papers
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…
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…
Exact static linear response of excited states from ensemble density functional theory
Lucien Dupuy, Emmanuel Fromager
Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129, 4, 1143-1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive in th…
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
Lucien Dupuy, Neepa T. Maitra
We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited stat…
Exact-factorization-based surface-hopping without velocity adjustment
Lucien Dupuy, Anton Rikus, Neepa T. Maitra
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherenc…