TY - JOUR
T1 - Initial Fermi orbital descriptors for FLOSIC calculations: The quick FOD method
AU - Nguyen, Duyen B
AU - Peralta, Juan Ernesto
AU - Jackson, Koblar Alan
N1 - 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:
© 2021
PY - 2021
Y1 - 2021
N2 - Fermi orbital descriptors (FODs) play a key role in Fermi-Löwdin 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.
AB - Fermi orbital descriptors (FODs) play a key role in Fermi-Löwdin 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.
M3 - Article
VL - 780
SP - 138952
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -