Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

Kushantha P.K. Withanage, Sharmin Akter, Chandra Shahi, Rajendra P. Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P. Perdew, Juan E. Peralta, Koblar A. Jackson

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

The static electric dipole polarizability of a system is a measure of the binding of its electrons. In density functional theory calculations, this binding is weakened by the presence of unphysical self-interaction in the density functional approximation (DFA), leading to overestimates of polarizabilities. To investigate this systematically we compare polarizabilities for the atoms from H to Ar and their anions and cations calculated in several DFAs and the corresponding self-interaction-corrected (SIC) DFAs with experiment and with high-level quantum chemistry reference values. The SIC results are obtained using the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. Removing self-interaction generally leads to smaller polarizabilities that agree significantly better with reference values. We find that FLO-SIC improves the performance of the local spin density approximation and the generalized gradient approximation (GGA) for polarizabilities to a quality that is comparable to so-called rung 4 functionals, but slightly degrades the performance of the strongly constrained and appropriately normed meta-GGA functional.

Original languageEnglish
Article number012505
JournalPhysical Review A
Volume100
Issue number1
DOIs
StatePublished - Jul 8 2019

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