156 citations
- Centre National de la Recherche ScientifiqueFR65 papers
- Université de StrasbourgFR62 papers
- Laboratoire de ChimieFR14 papers
- Université de MontpellierFR13 papers
- École Nationale Supérieure de Chimie de MontpellierFR11 papers
- Institut de ChimieFR7 papers
- Université de LorraineFR6 papers
- Institut de Physique et Chimie des Matériaux de StrasbourgFR5 papers
- École Normale Supérieure de LyonFR4 papers
- ETH ZurichCH4 papers
- Institut Jean LamourFR4 papers
- Hokkaido UniversityJP3 papers
71 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…
Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear Gradients
Loris Delafosse, Vincent Robert, Saad Yalouz
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecu…
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…
Polarization dependence of spin-electric transitions in molecular exchange qubits
Filippo Troiani, Athanassios K. Boudalis
Quasi-optical experiments are emerging as a powerful technique to probe magnetic transitions in molecular spin systems. However, the simultaneous presence of the electric- and magn…
Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
W. Makhlouf, B. Senjean, E. Fromager
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density f…