Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1063/1.4887097 (literal)

Alternative label

• I. Grabowski [1], E. Fabiano [2], A. M. Teale [3,4], S. ?miga [1], A. Buksztel [1], F. Della Sala [2,5] (2014)
  Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method
  in Journal of physical chemistry (1896. Online)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• I. Grabowski [1], E. Fabiano [2], A. M. Teale [3,4], S. ?miga [1], A. Buksztel [1], F. Della Sala [2,5] (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://dx.doi.org/10.1063/1.4887097 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 141 (literal)

Rivista

• Journal of physical chemistry (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 024113 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• [1] Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Torun, Poland [2] National Nanotechnology Laboratory, Istituto Nanoscienze-CNR, Via per Arnesano, I-73100 Lecce, Italy [3] School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom [4] Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway [5] Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy (literal)

Titolo

• Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method (literal)

Abstract

• The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn-Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite-spin OEP functional [I. Grabowski, E. Fabiano, and F. Della Sala, Phys. Rev. B87, 075103 (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy, a careful, system dependent, selection of the scaling coefficient is required. We analyse several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort. (literal)

Prodotto di

• Sviluppo di metodi della teoria del funzionale densità (MD.P06.034.002) (Modulo)

Autore CNR

• EDUARDO FABIANO (Persona)
• FABIO DELLA SALA (Unità di personale interno)

Incoming links:

Autore CNR di

• FABIO DELLA SALA (Unità di personale interno)
• EDUARDO FABIANO (Persona)

Prodotto

• Sviluppo di metodi della teoria del funzionale densità (MD.P06.034.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of physical chemistry (Rivista)