期刊
MOLECULAR PHYSICS
卷 112, 期 5-6, 页码 700-710出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.854424
关键词
optimised effective potential method; localised Hartree-Fock; electron correlation; density functional theory; ab initio DFT
资金
- Polish Committee for Scientific Research MNiSW [N N204 560839]
- National Science Center [DEC-2012/05/N/ST4/02079]
- European Research Council (ERC) Starting Grant FP7 Project DEDOM [207441]
- European Research Council (ERC) Advanced Grant FP7 Project ABACUS [267683]
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.
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