Performance of the Fermi-Lowdin Self-Interaction Correction Method in Combination with meta-GGA Functionals

Despite the success of DFT in describing the electronic properties of many electrons systems, the most widely used density functional approximations (DFA) suffer from self-interaction errors which limit their predictive power. We have recently implemented the meta-GGA functionals including the recent SCAN functional [1] that satisfies all 17 known exact constraints and is appropriately normed in the Fermi-Lowdin Self-Interaction Correction (FLOSIC) code [2,3]. The FLOSIC is a size-extensive implementation of the self-interaction-free DFA. In this talk, we present the results of FLOSIC calculations using the meta-GGA functionals. We present the performance of FLOSIC in combination with meta-GGA functionals in total energies, ionization potential, and atomization energies of various atoms and molecules.
[1] J. Sun et al., Physical Review Letter 115, 036402 (2015).
[2] M. R. Pederson et al., Journal of Chemical Physics 140, 121103 (2014).
[3] Z. Yang et al., Physical Review A 95, 052505 (2017).