most citedStretched or noded orbital densities and self-interaction correction in density functional theory

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physics.comp-ph2019

PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction

Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus +3

We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulatio…