Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method

Duyen B. Nguyen, Mark R. Pederson, John P. Perdew, Koblar A. Jackson, Juan E. Peralta

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number138952
JournalChemical Physics Letters
Volume780
DOIs
StatePublished - Oct 2021

Keywords

  • DFT
  • FLOSIC
  • FODs
  • FODs generators

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