Accurate Singlet and Triplet Excitation Energies using the Localized Hartree-Fock Kohn-Sham potential (Articolo in rivista)

Type
Label
  • Accurate Singlet and Triplet Excitation Energies using the Localized Hartree-Fock Kohn-Sham potential (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.chemphys.2011.05.020 (literal)
Alternative label
  • Della Sala F. and E. Fabiano (2011)
    Accurate Singlet and Triplet Excitation Energies using the Localized Hartree-Fock Kohn-Sham potential
    in Chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Della Sala F. and E. Fabiano (literal)
Pagina inizio
  • 19 (literal)
Pagina fine
  • 26 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.sciencedirect.com/science/article/pii/S0301010411001984 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 391 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • DOI: 10.1016/j.chemphys.2011.05.020 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, I-73010 Arnesano (LE), Italy (literal)
Titolo
  • Accurate Singlet and Triplet Excitation Energies using the Localized Hartree-Fock Kohn-Sham potential (literal)
Abstract
  • We assess the accuracy of the LHFX Time-Dependent Density-Functional Theory (TD-DFT) approach, which uses Kohn–Sham orbitals and eigenvalues from the Localized Hartree–Fock (LHF) method and the exchange-only adiabatic local density approximation kernel. We compute 172 singlet and triplet excitation energies of À ’ À*, n ’ À*, à ’ À* and Rydberg character, for organic molecules of different size. We find that the LHFX method, which is free from the Self-Interaction-Error (SIE) and from empirical parameters, outperforms the state-of-the-art hybrid TD-DFT approaches, and provides the same accuracy for all different classes of excitations. The SIE-free Kohn–Sham orbitals can be thus considered as starting point for TD-DFT developments. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Autore CNR di
Prodotto
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Insieme di parole chiave di
data.CNR.it