Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes (Articolo in rivista)

Type
Label
  • Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4795825 (literal)
Alternative label
  • S. Laricchia, E. Fabiano, F. Della Sala (2013)
    Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • S. Laricchia, E. Fabiano, F. Della Sala (literal)
Pagina inizio
  • 124112 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://dx.doi.org/10.1063/1.4795825 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 138 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, 73100 Lecce, Italy (literal)
Titolo
  • Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes (literal)
Abstract
  • We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to assess the merits and limitations of the approach for this class of systems. The calculations are performed using both semilocal and hybrid exchange-correlation (XC) functionals. The results show that embedding calculations using semilocal XC functionals yield rather large deviations with respect to the corresponding supermolecular calculations. Due to a large error cancellation effect, however, they can often provide a relatively good description of the electronic structure of charge-transfer complexes, in contrast to supermolecular calculations performed at the same level of theory. On the contrary, when hybrid XC functionals are employed, both embedding and supermolecular calculations agree very well with each other and with the reference benchmark results. In conclusion, for the study of ground-state charge-transfer complexes via embedding calculations hybrid XC functionals are the method of choice due to their higher reliability and superior performance. (literal)
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