Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory (Articolo in rivista)

Type
Label
  • Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.87.075103 (literal)
Alternative label
  • I. Grabowski1, E. Fabiano, F. Della Sala (2013)
    Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory
    in Physical review. B, Solid state
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • I. Grabowski1, E. Fabiano, F. Della Sala (literal)
Pagina inizio
  • 075103 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://link.aps.org/doi/10.1103/PhysRevB.87.075103 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 87 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Torun, Poland National Nanotechnology Laboratory, Istituto Nanoscienze-Consiglio Nazionale delle Ricerche, Via per Arnesano, I-73100 Lecce, Italy Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy (literal)
Titolo
  • Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory (literal)
Abstract
  • A correlated optimized effective potential method based on scaled-opposite-spin second-order correlation (OEP2-SOS) is presented. This approach is based on the finding that the same-spin- and opposite-spin-correlation potentials are almost proportional to each other at each point in the real space. The performance of the OEP2-SOS method is validated for benchmark atomic and molecular systems, and we find that all the OEP2-SOS results largely outperform those from second-order Görling-Levy perturbation theory and, additionally, the presented method can converge also when quasidegeneracy is present (e.g., in the Beryllium atom). The OEP2-SOS approach is thus an accurate and efficient method to supplement exact exchange with an ab initio correlation and, importantly, with small additional computational cost. (literal)
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