Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr

The Journal of Chemical Physics
Der-You KaoK A Jackson

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.

References

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Citations

Jul 4, 2019·Journal of Computational Chemistry·Javaria BatoolMark R Pederson
Nov 5, 2019·The Journal of Chemical Physics·Rodney J Bartlett
Dec 12, 2019·The Journal of Chemical Physics·Rajendra R ZopeJohn P Perdew
Nov 11, 2019·The Journal of Chemical Physics·Alexander I JohnsonKoblar A Jackson
Jan 4, 2020·Physical Chemistry Chemical Physics : PCCP·Jorge VargasRajendra R Zope
Sep 3, 2020·The Journal of Chemical Physics·Sebastian SchwalbeSusi Lehtola
Nov 6, 2018·The Journal of Chemical Physics·Rajendra P JoshiJuan E Peralta
Nov 11, 2018·Nature Communications·Zulfikhar A AliBryan M Wong
Sep 11, 2019·Journal of Computational Chemistry·Sebastian SchwalbeJens Kortus
Nov 11, 2019·The Journal of Chemical Physics·Alexander I JohnsonMark R Pederson
Jan 19, 2021·Physical Chemistry Chemical Physics : PCCP·Selim RomeroRajendra R Zope
Jan 16, 2021·The Journal of Chemical Physics·Kushantha P K WithanageKoblar A Jackson
Mar 1, 2021·The Journal of Chemical Physics·Carlos M DiazRajendra R Zope
Mar 10, 2021·The Journal of Chemical Physics·Kamal WagleJohn P Perdew
Apr 23, 2019·The Journal of Physical Chemistry. a·Koblar A JacksonJuan E Peralta
Feb 9, 2019·Journal of Chemical Theory and Computation·Matthias KickHarald Oberhofer
Oct 27, 2018·The Journal of Physical Chemistry Letters·Fredy W Aquino, Bryan M Wong

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