Selfconsistent selfinteraction corrected density functional theory calculations for atoms using FermiLöwdin orbitals: Optimized Fermiorbital descriptors for Li–Kr
Abstract
In the FermiLöwdin orbital method for implementing selfinteraction corrections (FLOSIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitaryinvariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3d space (for an Melectron 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 selfconsistent FLOSIC 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. FLOSIC 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 FLOSIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints
 Authors:

 Central Michigan Univ., Mount Pleasant, MI (United States)
 TU Bergakademie Freiberg (Germany); Johns Hopkins Univ., Baltimore, MD (United States). Department of Physics and Astronomy
 Johns Hopkins Univ., Baltimore, MD (United States). Department of Physics and Astronomy; Government College Univ., Faisalabad (Pakistan)
 TU Bergakademie Freiberg (Germany)
 Publication Date:
 Research Org.:
 Central Michigan Univ., Mount Pleasant, MI (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES)
 OSTI Identifier:
 1512945
 Alternate Identifier(s):
 OSTI ID: 1402537
 Grant/Contract Number:
 SC0001330
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 147; Journal Issue: 16; Journal ID: ISSN 00219606
 Publisher:
 American Institute of Physics (AIP)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Kao, Deryou, Withanage, Kushantha, Hahn, Torsten, Batool, Javaria, Kortus, Jens, and Jackson, Koblar. Selfconsistent selfinteraction corrected density functional theory calculations for atoms using FermiLöwdin orbitals: Optimized Fermiorbital descriptors for Li–Kr. United States: N. p., 2017.
Web. doi:10.1063/1.4996498.
Kao, Deryou, Withanage, Kushantha, Hahn, Torsten, Batool, Javaria, Kortus, Jens, & Jackson, Koblar. Selfconsistent selfinteraction corrected density functional theory calculations for atoms using FermiLöwdin orbitals: Optimized Fermiorbital descriptors for Li–Kr. United States. doi:10.1063/1.4996498.
Kao, Deryou, Withanage, Kushantha, Hahn, Torsten, Batool, Javaria, Kortus, Jens, and Jackson, Koblar. Tue .
"Selfconsistent selfinteraction corrected density functional theory calculations for atoms using FermiLöwdin orbitals: Optimized Fermiorbital descriptors for Li–Kr". United States. doi:10.1063/1.4996498. https://www.osti.gov/servlets/purl/1512945.
@article{osti_1512945,
title = {Selfconsistent selfinteraction corrected density functional theory calculations for atoms using FermiLöwdin orbitals: Optimized Fermiorbital descriptors for Li–Kr},
author = {Kao, Deryou and Withanage, Kushantha and Hahn, Torsten and Batool, Javaria and Kortus, Jens and Jackson, Koblar},
abstractNote = {In the FermiLöwdin orbital method for implementing selfinteraction corrections (FLOSIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitaryinvariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3d space (for an Melectron 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 selfconsistent FLOSIC 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. FLOSIC 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 FLOSIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints},
doi = {10.1063/1.4996498},
journal = {Journal of Chemical Physics},
number = 16,
volume = 147,
place = {United States},
year = {2017},
month = {10}
}
Web of Science
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