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- W3048377059 abstract "(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 corrections on 14 small to moderate-sized organic molecules relevant in organic electronics and polymer donor materials. Though 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 z{sigma}, 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." @default.
- W3048377059 created "2020-08-18" @default.
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- W3048377059 date "2020-08-12" @default.
- W3048377059 modified "2023-10-17" @default.
- W3048377059 title "The Fermi-Lowdin self-interaction correction for ionization energies of organic molecules" @default.
- W3048377059 hasPublicationYear "2020" @default.
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