Frozen density embedding with non-integer subsystems' particle numbers (Articolo in rivista)

Type
Label
  • Frozen density embedding with non-integer subsystems' particle numbers (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4868033 (literal)
Alternative label
  • E. Fabiano, S. Laricchia, F. Della Sala (2014)
    Frozen density embedding with non-integer subsystems' particle numbers
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Fabiano, S. Laricchia, F. Della Sala (literal)
Pagina inizio
  • 114101 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://dx.doi.org/10.1063/1.4868033 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 140 (literal)
Rivista
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, Via Barsanti, I-73010 Arnesano, Italy (literal)
Titolo
  • Frozen density embedding with non-integer subsystems' particle numbers (literal)
Abstract
  • We extend the frozen density embedding theory to non-integer subsystems' particles numbers. Different features of this formulation are discussed, with special concern for approximate embedding calculations. In particular, we highlight the relation between the non-integer particle-number partition scheme and the resulting embedding errors. Finally, we provide a discussion of the implications of the present theory for the derivative discontinuity issue and the calculation of chemical reactivity descriptors. (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