Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr
Abstract
In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3-d space (for an M-electron system) that can be loosely thought of as classical electron positions. The orbitals that minimize the DFT energy including the SIC are obtained by finding optimal positions for the FODs. In this paper, we present optimized FODs for the atoms from Li–Kr obtained using an unbiased search method and self-consistent FLO-SIC calculations. The FOD arrangements display a clear shell structure that reflects the principal quantum numbers of the orbitals. We describe trends in the FOD arrangements as a function of atomic number. FLO-SIC total energies for the atoms are presented and are shown to be in close agreement with the results of previous SIC calculations that imposed explicit constraints to determine the optimal local orbitals, suggesting that FLO-SIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 24, 2017
- Source ID
- 10.1063/1.4996498
Entities
People
- Der-you Kao
- Javaria Batool
- Jens Kortus
- Koblar Alan Jackson
- Kushantha Withanage
- Torsten Hahn
Organizations
- Central Michigan University
- Freiberg University of Mining and Technology
- German Research Foundation
- Government College University
- Johns Hopkins University
- Office of Naval Research
- United States Department of Energy