Use of Löwdin orthogonalised Fermi orbitals for self-interaction corrections in an iron porphyrin
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DOI: 10.1080/00268976.2016.1225992
Abstract: ABSTRACT A new approach for formulating the self-interaction correction, referred to as the Fermi-Löwdin orbital-based self-interaction correction (FLO-SIC), is briefly reviewed and applied to the Fe(II)-porphyrin molecule. The Fermi–Löwdin orbitals are localised but due to… read more here.
Keywords: fermi wdin; porphyrin; self interaction; interaction correction ... See more keywords