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Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995)],the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate theband gap in solids was shown to be much more accurate than the common localdensity approximation (LDA) and generalized gradient approximation (GGA). Themain feature of the GLLB-SC potential (SC stands for solid and correlation) isto lead to a nonzero derivative discontinuity that can be convenientlycalculated and then added to the Kohn-Sham band gap for a comparison with theexperimental band gap. In this work, a thorough comparison of GLLB-SC withother methods, e.g., the modified Becke-Johnson (mBJ) potential [F. Tran and P.Blaha, Phys. Rev. Lett. 102, 226401 (2009)], for electronic, magnetic, anddensity-related properties is presented. It is shown that for the band gap,GLLB-SC does not perform as well as mBJ for systems with a small band gap andstrongly correlated systems, but is on average of similar accuracy as hybridfunctionals. The results on itinerant metals indicate that GLLB-SCoverestimates significantly the magnetic moment (much more than mBJ does), butleads to excellent results for the electric field gradient, for which mBJ is ingeneral not recommended. In the aim of improving the results, variants of theGLLB-SC potential are also tested.

Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement