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

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...

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Veröffentlicht in:	The Journal of chemical physics 2017-10, Vol.147 (16), p.164107-164107
Hauptverfasser:	Kao, Der-you, Withanage, Kushantha, Hahn, Torsten, Batool, Javaria, Kortus, Jens, Jackson, Koblar
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic properties Density functional theory Energy conservation Orbitals Physics Quantum numbers
Online-Zugang:	Volltext
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