Authors
Duyen Nguyen, Koblar Jackson, John Perdew, Mark Pederson, Juan Peralta
Publication date
2021
Journal
APS March Meeting Abstracts
Volume
2021
Pages
R19. 010
Description
Fermi orbital descriptors (FODs) play a key role in Fermi-Löwdin orbital self-interaction correction (FLO-SIC) calculations used to remove one-electron self-interaction from approximate density functional calculations on an orbital-by-orbital basis. Optimal FODs are obtaining by minimizing the SIC energy, and, in this process, identifying an initial set of FODs becomes crucial for practical applications. Here we propose a novel generator for automatically initializing FODs without requiring much user input based on the minimization of a``pseudo energy''expression that involves a Coulomb electron density attraction, a FOD-FOD short-range repulsion, and an exchange-like density repulsion term. We implemented and tested this method for molecules involving a variety of bonding situations and found that it successfully reproduces FOD configurations that are in qualitative good agreement with Lewis theory. For spin …
Scholar articles
D Nguyen, K Jackson, J Perdew, M Pederson, J Peralta - APS March Meeting Abstracts, 2021