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The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules
Adhikari, S Santra, B Ruan, S Bhattarai, P Nepal, NK Jackson, KA Ruzsinszky, A
Adhikari, S
Santra, B
Ruan, S
Bhattarai, P
Nepal, NK
Jackson, KA
Ruzsinszky, A
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Pre-print
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2020-11-14
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10.1063/5.0024776
Abstract
© 2020 Author(s). (Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously underestimate them compared to quasi-particle calculations. The inaccuracy for the HO is attributed to SIE inherent in DFAs. We assessed the IE based on Perdew-Zunger self-interaction correction on 14 small to moderate-sized organic molecules relevant in organic electronics and polymer donor materials. Although self-interaction corrected DFAs were found to significantly improve the IE relative to the uncorrected DFAs, they overestimate. However, when the self-interaction correction is interiorly scaled using a function of the iso-orbital indicator zσ, only the regions where SIE is significant get a correction. We discuss these approaches and show how these methods significantly improve the description of the HO eigenvalue for the organic molecules.
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Journal of Chemical Physics
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