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

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          Abstract

          The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of the electronic structure of solids with the screened-exchange local density approximation. Details of the formalism, which is based on the method of Massidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for the unscreened Hartree-Fock exchange are given. The results for the transition-energy and structural properties of several test cases are presented. Results of calculations of the Cu electric-field gradient in Cu2O are also presented, and it is shown that the hybrid functionals are much more accurate than the standard local-density or generalized gradient approximations.

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          Quantum Density Oscillations in an Inhomogeneous Electron Gas

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            Generalized Kohn-Sham schemes and the band-gap problem

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              Electronic structure of hcp transition metals

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                Author and article information

                Journal
                23 March 2011
                2011-05-03
                Article
                10.1103/PhysRevB.83.235118
                1103.4466
                1095b76d-5c32-40ba-a0c5-810adf9fb86b

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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                Phys. Rev. B 83, 235118 (2011)
                cond-mat.mtrl-sci

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