Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom - Inria - Institut national de recherche en sciences et technologies du numérique Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2022

Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom

Résumé

We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent range-separated hybrid (TDRSH) scheme which uses a global range-separation parameter and the timedependent locally range-separated hybrid (TDLRSH) which uses a local range-separation parameter, and compare with standard time-dependent local-density approximation (TDLDA) and time-dependent Hartree-Fock (TDHF). We show how to calculate photoionization spectra with these methods using the Sternheimer approach formulated in a nonorthogonal B-spline basis set with appropriate frequency-dependent boundary conditions. We illustrate these methods on the photoionization spectrum of the Be atom, focusing in particular on the core resonances. Both the TDRSH and TDLRSH photoionization spectra are found to constitute a large improvement over the TDLDA photoionization spectrum and a more modest improvement over the TDHF photoionization spectrum.
Fichier principal
Vignette du fichier
paper.pdf (464.21 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03605574 , version 1 (11-03-2022)
hal-03605574 , version 2 (28-07-2022)

Identifiants

Citer

Karno Schwinn, Felipe Zapata, Antoine Levitt, Eric Cancès, Eleonora Luppi, et al.. Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom. Journal of Chemical Physics, 2022, 156 (22), pp.224106. ⟨10.1063/5.0091073⟩. ⟨hal-03605574v2⟩
133 Consultations
139 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More