Hybrid functionals applied to extended systems (Articolo in rivista)

Type
Label
  • Hybrid functionals applied to extended systems (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1088/0953-8984 (literal)
Alternative label
  • Marsman, M; Paier, J; Stroppa, A; Kresse, G (2008)
    Hybrid functionals applied to extended systems
    in Journal of physics. Condensed matter (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Marsman, M; Paier, J; Stroppa, A; Kresse, G (literal)
Pagina inizio
  • 064201 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 20 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 6 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1. Univ Vienna, Fac Phys, A-1090 Vienna, Austria 2. Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria (literal)
Titolo
  • Hybrid functionals applied to extended systems (literal)
Abstract
  • We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree -Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). In addition we address a few aspects of the evaluation of the Hartree -Fock exchange interactions in reciprocal space, relevant to all methods that employ a plane wave basis set and periodic boundary conditions. (literal)
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