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The implementation of screened hybrid functionals into the WIEN2k code, whichis based on the LAPW basis set, is reported. The Hartree-Fock exchange energyand potential are screened by means of the Yukawa potential as proposed byBylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of theelectronic structure of solids with the screened-exchange local densityapproximation. Details of the formalism, which is based on the method ofMassidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for theunscreened Hartree-Fock exchange are given. The results for thetransition-energy and structural properties of several test cases arepresented. Results of calculations of the Cu electric-field gradient in Cu2Oare also presented, and it is shown that the hybrid functionals are much moreaccurate than the standard local-density or generalized gradientapproximations.

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set