Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction
| Autor: | Carlos Diaz, Rajendra P. Joshi, Sharmin Akter, Rajendra R. Zope, Tunna Baruah, Kushantha Withanage, Juan E. Peralta, Chandra Shahi, John P. Perdew, Koblar A. Jackson, Yoh Yamamoto |
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| Rok vydání: | 2019 |
| Předmět: | |
| Zdroj: | Physical Review A. 100 |
| ISSN: | 2469-9934 2469-9926 |
| DOI: | 10.1103/physreva.100.012505 |
| Popis: | 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-L\"owdin 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. |
| Databáze: | OpenAIRE |
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