Calculation of the lattice constant of solids with semilocal functionals

shown to be better than the PBE functional for many but not all compounds. Nevertheless, we note that for some of these new GGA functionals a general improvement of the structural properties is accompanied by a worsening of the thermochemical properties, e.g., the cohesive energy see, e.g., Ref. 19. More generally, due to their rather simple mathematical form dependence on the electron density and its derivative , the accuracy that can be reached with GGA functionals is limited. 20 Therefore more advanced and sometimes more expensive functionals, e.g., the meta-GGA Ref. 21 and hybrid 7 functionals, have been proposed.

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