Construction of the B88 exchange-energy functional in two dimensions (Articolo in rivista)

Type
Label
  • Construction of the B88 exchange-energy functional in two dimensions (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct4010728 (literal)
Alternative label
  • Vilhena J.G.; Rasanen E.; Marques M.A.L.; Pittalis S. (2014)
    Construction of the B88 exchange-energy functional in two dimensions
    in Journal of chemical theory and computation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Vilhena J.G.; Rasanen E.; Marques M.A.L.; Pittalis S. (literal)
Pagina inizio
  • 1837 (literal)
Pagina fine
  • 1842 (literal)
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  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84900525200&partnerID=q2rCbXpz (literal)
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  • 10 (literal)
Rivista
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  • 5 (literal)
Note
  • Scopu (literal)
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  • Instituto de Ciencia de Materiales de Madrid, CSIC, 28049 Madrid, Spain; Department of Physics, Tampere University of Technology, FI-33101 Tampere, Finland; Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France; CNR-Istituto di Nanoscienze, Via Campi 213A, I-41125 Modena, Italy; Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Campus de Cantoblanco, Madrid 28049, Spain; Department of Chemistry, University of California, Irvine, CA 92697, United States (literal)
Titolo
  • Construction of the B88 exchange-energy functional in two dimensions (literal)
Abstract
  • We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by nonempirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications. © 2014 American Chemical Society. (literal)
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