Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory

Data di pubblicazione: 5 Feb 2013

RivistaFonte dati: ARCHIVIO

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.

Editore
American Physical Society
Fonte
Physical Review B
ID archivio
4c74e519511700b312608d347e9daa5f
Riferimenti
Volume: 87 Issue: 7 Pages: 075103