-A A +A
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 …
Taylor & Francis
Publication date: 
19 Mar 2014

Ireneusz Grabowski, Andrew M Teale, Eduardo Fabiano, Szymon Śmiga, Adam Buksztel, Fabio Della Sala

Biblio References: 
Volume: 112 Issue: 5-6 Pages: 700-710
Molecular Physics