Semiclassical Neutral Atom as a Reference System in Density Functional Theory (Articolo in rivista)

Type
Label
  • Semiclassical Neutral Atom as a Reference System in Density Functional Theory (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Alternative label
  • Constantin L.A., Fabiano E., S. Laricchia, F. Della Sala (2011)
    Semiclassical Neutral Atom as a Reference System in Density Functional Theory
    in Physical review letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Constantin L.A., Fabiano E., S. Laricchia, F. Della Sala (literal)
Pagina inizio
  • 186406 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 106 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • DOI: 10.1103/PhysRevLett.106.186406 Acknowledgment: We thank TURBOMOLE GmbH for the TURBOMOLE program. This work was partially funded by the ERC-StG Project DEDOM (No. 207441). L. A. C. thanks J. P. Perdew and K. Burke for useful discussions. (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • - Ctr Biomol Nanotechnol, Ist Italiano Tecnol IIT, I-73010 Arnesano, Italy (L.A. Constantin, S. Laricchia, F. Della Sala) - CNR, Ist Nanosci, Natl Nanotechnol Lab NNL, I-73100 Lecce, Italy (E. Fabiano, F. Della Sala) (literal)
Titolo
  • Semiclassical Neutral Atom as a Reference System in Density Functional Theory (literal)
Abstract
  • We use the asymptotic expansions of the semiclassical neutral atom as a reference system in density functional theory to construct accurate generalized gradient approximations (GGAs) for the exchange-correlation and kinetic energies without any empiricism. These asymptotic functionals are among the most accurate GGAs for molecular systems, perform well for solid state, and overcome current GGA state of the art in frozen density embedding calculations. Our results also provide evidence for the conjointness conjecture between exchange and kinetic energies of atomic systems. (literal)
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