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A density difference based analysis of orbital-dependent exchange-correlation functionals (Articolo in rivista)

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A density difference based analysis of orbital-dependent exchange-correlation functionals (Articolo in rivista) (literal)

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Alternative label

I. Grabowski, A. M. Teale, E. Fabiano, S. ?miga, A. Buksztel, F. Della Sala (2014)
A density difference based analysis of orbital-dependent exchange-correlation functionals
in Molecular physics (Online)
(literal)

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I. Grabowski, A. M. Teale, E. Fabiano, S. ?miga, A. Buksztel, F. Della Sala (literal)

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http://www.tandfonline.com/doi/full/10.1080/00268976.2013.854424#.UzPlZWfmQWM (literal)

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Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Torun, Poland School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, N-0315 Oslo, Norway National Nanotechnology Laboratory, Istituto NanoscienzeCNR, Via per Arnesano, I-73100 Lecce, Italy Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy (literal)

Titolo

A density difference based analysis of orbital-dependent exchange-correlation functionals (literal)

Abstract

We present a density difference based analysis for a range of orbital-dependent Kohn-Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree-Fock as well as the Krieger-Li-Iafrate methods. Analysis of density differences at the exchange-only level reveals the impact of the approximations on the resulting electronic densities. These differences are further quantified in terms of the ground state energies, frontier orbital energy differences and highest occupied orbital energies obtained. At the correlated level, an OEP approach based on a perturbative second-order correlation energy expression is shown to deliver results comparable with those from traditional wave function approaches, making it suitable for use as a benchmark against which to compare standard density functional approximations. (literal)

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