Calculation of the lattice constant of solids with semilocal functionals

The exchange-correlation functionals of the generalized gradient approximation (GGA) are still the most used for the calculations of the geometry and electronic structure of solids. The PBE functional [J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 (1996)], the most common of them, provides excellent results in many cases. However, very recently other GGA functionals have been proposed and compete in accuracy with the PBE functional, in particular for the structure of solids. We have tested these GGA functionals, as well as the local-density approximation (LDA) and TPSS (meta-GGA approximation) functionals, on a large set of solids using an accurate implementation of the Kohn-Sham equations, namely, the…

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  Austrian Science Fund