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20162024
most citedStretched or noded orbital densities and self-interaction correction in density functional theory

69 citations · 153 across the 11 of their papers we have counts for

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physics.comp-ph2019★ 23 cited

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…

physics.chem-ph2019★ 69 cited

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

Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17

Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…