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physics.comp-ph2021★ 13 cited
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
Kai Trepte, Sebastian Schwalbe, Simon Liebing +5
Fermi--Löwdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in th…
physics.comp-ph2015★ 31 cited
Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
Torsten Hahn, Simon Liebing, Jens Kortus +1
The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this articl…