Self-interaction corrected dipole polarizabilites of free atoms and their ions
Abstract
Conventional density functional theory (DFT) suffers from electron self-interaction error (SIE) and hence tends to underbind the electrons. As a consequence, within DFT the electrons' density in free atoms and their ions tends to be too responsive to an external electric field. Self-interaction corrected density functional theory (SIC-DFT) calculations improve the description of electron binding, because the unphysical SIE is removed. We apply Fermi-Löwdin orbital self-interaction correction (FLO-SIC) to calculate static dipole polarizabilites of free neutral atoms, their cations and their anions. We compare FLO-SIC-DFT polarizabilites of these systems against results from parent DFT functionals. We find FLO-SIC-DFT polarizabilites agree better with experimental and accurate quantum chemistry calculation result
This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0018331.- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- 2019
- Bibcode:
- 2019APS..MARH31010W