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

2011/03/31 by Fabien Tran, Peter Blaha · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical and Physical Properties of Materials #Quantum and electron transport phenomena #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.83.235118

published as Phys. Rev. B 83, 235118 (2011)

arxiv created 2011/05/03 · openalex publication_date 2011/06/09 · arxiv updated 2011/06/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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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