@article{f21768a6fac946eeae7611bd1d86b987,
title = "The Fermi-L{\"o}wdin self-interaction correction for ionization energies of organic molecules",
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 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.",
author = "Santosh Adhikari and Biswajit Santra and Shiqi Ruan and Puskar Bhattarai and Nepal, {Niraj K.} and Jackson, {Koblar A.} and Adrienn Ruzsinszky",
note = "Funding Information: The work of S.A., B.S., A.R., and K.A.J. was supported by the U.S Department of Energy, Office of Science, Office of Basic Energy Sciences, as part of the Computational Chemical Sciences Program under Award No. DE-SC0018331. The work of N.K.N. and S.R. was supported by the National Science Foundation (NSF) under Grant No. DMR-1553022. The work of P.B. was supported by the NSF under Grant No. DMR-1939528. This research includes calculations carried out on HPC resources supported, in part, by the National Science Foundation through major research instrumentation Grant No. 1625061 and by the U.S. Army Research Laboratory under Contract No. W911NF-16-2-0189. The authors thank Professor John P. Perdew, Biru KC, Kamal Wagle, Dr. Kai Trepte, Kushantha P.K. Withanage, and Dr. Rajendra Joshi for their valuable help during the calculations. Publisher Copyright: {\textcopyright} 2020 Author(s).",
year = "2020",
month = nov,
day = "14",
doi = "10.1063/5.0024776",
language = "English",
volume = "153",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "JOURNAL OF CHEMICAL PHYSICS",
number = "18",
}