Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C60, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interac...

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Veröffentlicht in:	The Journal of chemical physics 2016-04, Vol.144 (16), p.164117-164117
Hauptverfasser:	Pederson, Mark R., Baruah, Tunna, Kao, Der-you, Basurto, Luis
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Atomizing Buckminsterfullerene Eigenvalues Fullerenes Functionals Mathematical analysis Molecular orbitals Physics
Online-Zugang:	Volltext
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