Fabien Tran and Peter Blaha
Phys. Rev. B 83, 235118 – Published 9 June 2011

Abstract

The implementation of screened hybrid functionals into the wien2k code, which is based on the linearized augmented plane wave (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 [D. M. Bylander and L. 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 [S. Massidda, M. Posternak, and A. 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. The 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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  • Received 22 March 2011

https://sci-hub.tw/https://doi.org/10.1103/PhysRevB.83.235118