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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. B 87, 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 …
American Institute of Physics
Publication date: 
14 Jul 2014

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

Biblio References: 
Volume: 141 Issue: 2 Pages: 024113
The Journal of chemical physics