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

• Published in: Physical review. A 2019-07, Vol.100 (1), Article 012505
• Main Authors: Withanage, Kushantha P. K., Akter, Sharmin, Shahi, Chandra, Joshi, Rajendra P., Diaz, Carlos, Yamamoto, Yoh, Zope, Rajendra, Baruah, Tunna, Perdew, John P., Peralta, Juan E., Jackson, Koblar A.
• Format: Article
• Language: English
• Subjects: ATOMIC AND MOLECULAR PHYSICS; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; density functional theory; polarizability; self-interaction correction
• ISSN: 2469-9926; 2469-9934
• DOI: 10.1103/PhysRevA.100.012505

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. In this work, 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. In conclusion, 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.