Cover Image

Exact static linear response of excited states from ensemble density functional theory

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Dupuy, Lucien, Fromager, Emmanuel
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
by: Dupuy, Lucien, et al.
Published: (2026)

Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
by: Dupuy, Lucien, et al.
Published: (2026)

Exactly factorized molecular Kohn-Sham density functional theory
by: Dupuy, Lucien, et al.
Published: (2026)

Extended $N$-centered ensemble density functional theory of double electronic excitations
by: Cernatic, Filip, et al.
Published: (2024)

Ensemble density functional theory of ground and excited energy levels
by: Fromager, Emmanuel
Published: (2024)

Neutral electronic excitations and derivative discontinuities: An extended $N$-centered ensemble density functional theory perspective
by: Cernatic, Filip, et al.
Published: (2024)

Density functional theory beyond the Born-Oppenheimer approximation: Exact mapping onto an electronically non-interacting Kohn-Sham molecule
by: Fromager, Emmanuel, et al.
Published: (2023)

Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
by: Dupuy, Lucien, et al.
Published: (2024)

Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
by: Cernatic, Filip, et al.
Published: (2024)

State-specific density functionals for excited states from ensembles
by: Gould, Tim, et al.
Published: (2024)

Exact-factorization-based surface-hopping without velocity adjustment
by: Dupuy, Lucien, et al.
Published: (2024)

Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theory
by: Sheng, Nan
Published: (2026)

Direct unconstrained optimization of excited states in density functional theory
by: Pham, Hanh D. M., et al.
Published: (2025)

Extended N‐centered ensemble density functional theory of double electronic excitations
by: Filip Cernatic, et al.
Published: (2024)

Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
by: Visentin, Giorgio, et al.
Published: (2025)

Local density approximation for excited states
by: Gould, Tim, et al.
Published: (2023)

Leveraging configuration interaction singles for qualitative descriptions of ground and excited states: state-averaging, linear-response, and spin-projection
by: Tsuchimochi, Takashi, et al.
Published: (2026)

Generalized density functional theory framework for the non-linear density response of quantum many-body systems
by: Moldabekov, Zhandos A., et al.
Published: (2025)

An excitation matched local correlation approach to excited state specific perturbation theory
by: Clune, Rachel, et al.
Published: (2025)

Core excitations of uranyl in Cs$_{2}$UO$_{2}$Cl$_{4}$ from relativistic embedded damped-response time-dependent density functional theory calculations
by: Misael, Wilken Aldair, et al.
Published: (2023)

Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
by: Grazioli, Laura, et al.
Published: (2026)

Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics
by: Zupan, Lea, et al.
Published: (2026)

Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
by: Gibney, Daniel, et al.
Published: (2025)

Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
by: Selenius, Elli, et al.
Published: (2023)

Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
by: Ray, Dhyey, et al.
Published: (2025)

Generalized coupled cluster theory for ground and excited state intersections
by: Rossi, Federico, et al.
Published: (2024)

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
by: Fuglsbjerg, Juliane H., et al.
Published: (2024)

Stationary conditions for excited states: the surprising impact of density-driven correlations
by: Gould, Tim
Published: (2024)

Coupled-cluster theory for the ground state and for excitations
by: Grüneis, Andreas, et al.
Published: (2024)

Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
by: Graml, Maximilian, et al.
Published: (2025)

"Ensemblization" of density functional theory
by: Gould, Tim, et al.
Published: (2025)

Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
by: Moldabekov, Zhandos A., et al.
Published: (2025)

Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
by: Zhao, Hewang, et al.
Published: (2025)

Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
by: Barreiro-Lage, Darío, et al.
Published: (2026)

Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part I: General framework, application to Hartree-Fock and DFT
by: Grazioli, Laura, et al.
Published: (2025)

Quantitative agreement between experiment and theory for Vibrational Circular Dichroism enhanced by electronically excited states
by: Sapova, Mariia, et al.
Published: (2025)

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
by: Traore, Diata, et al.
Published: (2024)

Reduced density matrix and cumulant approximations of quantum linear response
by: von Buchwald, Theo Juncker, et al.
Published: (2025)

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
by: Tran, Lan Nguyen
Published: (2026)