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A correlated optimized effective potential method based on scaled-opposite-spin second-order correlation (OEP2-SOS) is presented. This approach is based on the finding that the same-spin-and opposite-spin-correlation potentials are almost proportional to each other at each point in the real space. The performance of the OEP2-SOS method is validated for benchmark atomic and molecular systems, and we find that all the OEP2-SOS results largely outperform those from second-order Görling-Levy perturbation theory and, additionally, the presented method can converge also when quasidegeneracy is present (eg, in the Beryllium atom). The OEP2-SOS approach is thus an accurate and efficient method to supplement exact exchange with an ab initio correlation and, importantly, with small additional computational cost.
American Physical Society
Publication date: 
5 Feb 2013

I Grabowski, E Fabiano, F Della Sala

Biblio References: 
Volume: 87 Issue: 7 Pages: 075103
Physical Review B