Approximate treatment of semicore states in GW calculations with application to Au clusters (Articolo in rivista)

Type
Label
  • Approximate treatment of semicore states in GW calculations with application to Au clusters (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4868439 (literal)
Alternative label
  • Xian, Jiawei; Baroni, Stefano; Umari, P. (2014)
    Approximate treatment of semicore states in GW calculations with application to Au clusters
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Xian, Jiawei; Baroni, Stefano; Umari, P. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 140 (literal)
Rivista
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  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 12 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • International School for Advanced Studies; CNR IOM Democritos; University of Padua (literal)
Titolo
  • Approximate treatment of semicore states in GW calculations with application to Au clusters (literal)
Abstract
  • We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G(0)W(0) level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au-20 and Au-32, that would be otherwise very difficult to deal with. (C) 2014 AIP Publishing LLC. (literal)
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