Frozen density embedding with hybrid functionals (Articolo in rivista)

Type
Label
  • Frozen density embedding with hybrid functionals (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.3494537 (literal)
Alternative label
  • Laricchia S. , E. Fabiano, and F. Della Sala (2010)
    Frozen density embedding with hybrid functionals
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Laricchia S. , E. Fabiano, and F. Della Sala (literal)
Pagina inizio
  • 164111 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://dx.doi.org/10.1063/1.3494537 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 133 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1. IIT, CBN, I-73010 Arnesano(Le), Italy 2 NNL, Istituto Nanoscienze CNR, I-73100 Lecce, Italy (literal)
Titolo
  • Frozen density embedding with hybrid functionals (literal)
Abstract
  • The Kohn-Sham equations with constrained electron density are extended to hybrid exchange-correlation (XC) functionals. We derive the frozen density embedding generalized Kohn-Sham (FDE-GKS) scheme which allows to treat the nonlocal exact-exchange in the subsystems. For practical calculations we propose an approximated version of the FDE-GKS in which the nonadditive exchange potential is computed at a semilocal level. The proposed method is applied to compute the ground-state electronic properties of small test systems and selected DNA base pairs. The results of calculations employing the hierarchy of XC functionals BLYP/B3LYP/BHLYP and PBE/PBE0 are presented, in order to analyze the effect of nonlocal exchange contributions, and compared with reference coupled-cluster singles and doubles results. We find that the use of hybrid functionals leads to a significant improvement in the description of ground-state electronic properties of the investigated systems. The semilocal version of the FDE-GKS correctly reproduces the dipole and the electron density distribution of the exact GKS supramolecular system, with errors smaller than the ones obtained using conventional semilocal XC functionals. (literal)
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