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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4996498· OSTI ID:1512945
 [1];  [1];  [2]; ORCiD logo [3];  [4]; ORCiD logo [1]
  1. Central Michigan Univ., Mount Pleasant, MI (United States)
  2. TU Bergakademie Freiberg (Germany); Johns Hopkins Univ., Baltimore, MD (United States). Department of Physics and Astronomy
  3. Johns Hopkins Univ., Baltimore, MD (United States). Department of Physics and Astronomy; Government College Univ., Faisalabad (Pakistan)
  4. TU Bergakademie Freiberg (Germany)
+ Show Author Affiliations

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

Research Organization:
Central Michigan Univ., Mount Pleasant, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0001330
OSTI ID:
1512945
Alternate ID(s):
OSTI ID: 1402537
Journal Information:
Journal of Chemical Physics, Vol. 147, Issue 16; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 38 works
Citation information provided by
Web of Science

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Cited By (15)

Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn 12 ‐Acetate journal June 2019
Interpretation and Automatic Generation of Fermi‐Orbital Descriptors journal September 2019
The diamine cation is not a chemical example where density functional theory fails journal November 2018
Coordination corrected ab initio formation enthalpies journal May 2019
Importance of self-interaction-error removal in density functional calculations on water cluster anions journal January 2020
Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings journal October 2018
Adventures in DFT by a wavefunction theorist journal October 2019
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional journal October 2019
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory journal November 2019
A multiferroic molecular magnetic qubit journal November 2019
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction journal December 2019
Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction journal July 2019
The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails text January 2018
A Multiferroic Molecular Magnetic Qubit text January 2019
Importance of self-interaction-error removal in density functional calculations on water cluster anions text January 2020

Figures / Tables (9)

FIG. 1(p. 4)figure FIG. 1
FIG. 2(p. 5)figure FIG. 2
FIG. 3(p. 6)figure FIG. 3
FIG. 4(p. 6)figure FIG. 4
FIG. 5(p. 7)figure FIG. 5
Table I(p. 7)table Table I
FIG. 6(p. 8)figure FIG. 6
Table II(p. 8)table Table II
FIG. 7(p. 9)figure FIG. 7

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY