Density functional theory in various approximations is widely used for describing the electronic properties of many-electron systems. Unfortunately, the most widely used approximations suffer from self-interaction errors (SIEs) that limit their predictive power. Here, we study the effects of removing SIE from the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation and its more recent variants such as rSCAN and r2SCAN using the Fermi-Löwdin Orbital Self-Interaction Correction (FLOSIC) method. Our earlier studies showed that FLOSIC-SCAN calculations require careful treatment of numerical details and very dense integration grids (&gt;= 10000 points per atom) to obtain reliable accuracy with this approach. We investigate the numerical efficiency of r2SCAN in the FLOSIC calculations in terms of integration grid requirements. We furthermore study the performance of self-interaction-corrected r2SCAN for atomic energies, ionization energies, electron affinities, atomization energies, barrier heights, dissociation energies, binding energies of water clusters etc. and compare it with our previous results of SIC-SCAN and SIC-rSCAN calculations. We also compare these results with the DFA@FLOSIC-DFA approach. Results show that the numerical grid requirements of  SIC-r2SCAN are significantly more than those needed for bare r2SCAN but far less (approximately half ) than those required for SIC-SCAN and that SIC-r2SCAN predictions of various properties are essentially similar to those of SIC-SCAN.

Self-interaction-errors in the SCAN family of exchange-correlation functionals

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