@article{2eec04892f924d8c963ec1b835d5642e,
title = "Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method",
abstract = "Fermi orbital descriptors (FODs) play a key role in Fermi-L{\"o}wdin orbital self-interaction correction (FLOSIC) calculations used to remove self-interaction from approximate density functionals. Optimal FODs are obtained by minimizing the self-interaction-corrected total energy, and, in this process, identifying initial sets of FODs becomes crucial. We propose, implement and test a novel method for automatically initializing FODs, quick-FOD, based on the minimization of an empirical energy expression that involves a Coulomb-like FOD-electron density attraction, an FOD-FOD short-range repulsion, and an exchange-like FOD-density repulsion. Quick-FOD successfully reproduces FOD arrangements in qualitatively good agreement with Lewis theory and with full-fledged FLOSIC calculations.",
keywords = "DFT, FLOSIC, FODs, FODs generators",
author = "Nguyen, {Duyen B.} and Pederson, {Mark R.} and Perdew, {John P.} and Jackson, {Koblar A.} and Peralta, {Juan E.}",
note = "Funding Information: This work is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No.DE-SC0018331. Calculations were carried out at Central Michigan University and the high performance computing center (HPCC) at Michigan State University. Funding Information: This work is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No.DE-SC0018331. Calculations were carried out at Central Michigan University and the high performance computing center (HPCC) at Michigan State University. Publisher Copyright: {\textcopyright} 2021",
year = "2021",
month = oct,
doi = "10.1016/j.cplett.2021.138952",
language = "English",
volume = "780",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Chemical Physics Letters",
}