Use of gradient-corrected functionals in total-energy calculations for solids

Abstract

We have used two gradient-corrected exchange-correlation functionals to compute the lattice constant, bulk modulus, and cohesive energy for the simple metal Al, the sp-bonded semiconductors Si, Ge, and GaAs, and the 4d transition metals Nb and Pd. We find no consistent improvement over the predictions of the local-density approximation.