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000010056 084__ $$2WoS$$aPhysics, Condensed Matter
000010056 1001_ $$0P:(DE-Juel1)130539$$aBetzinger, M.$$b0$$uFZJ
000010056 245__ $$aHybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0
000010056 260__ $$aCollege Park, Md.$$bAPS$$c2010
000010056 300__ $$a195117
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000010056 440_0 $$04919$$aPhysical Review B$$v81$$x1098-0121$$y19
000010056 500__ $$aThe authors gratefully acknowledge valuable discussions with Gustav Bihlmayer, Martin Schlipf, Frank Freimuth, Marjana Lezaic, Yuriy Mokrousov, Tatsuya Shishidou, and Arno Schindlmayr as well as financial support from the HGF Young Investigator Group Nanoferronics Laboratory and the Deutsche Forschungsgemeinschaft through the Priority Program 1145.
000010056 520__ $$aWe present an efficient implementation of the Perdew-Burke-Ernzerhof hybrid functional PBE0 within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a computationally expensive nonlocal potential in the one-particle Schrodinger equation. The matrix elements of this exchange potential are calculated with the help of an auxiliary basis that is constructed from products of FLAPW basis functions. By representing the Coulomb interaction in this basis the nonlocal exchange term becomes a Brillouin-zone sum over vector-matrixvector products. The Coulomb matrix is calculated only once at the beginning of a self-consistent-field cycle. We show that it can be made sparse by a suitable unitary transformation of the auxiliary basis, which accelerates the computation of the vector-matrix-vector products considerably. Additionally, we exploit spatial and time-reversal symmetry to identify the nonvanishing exchange matrix elements in advance and to restrict the k summations for the nonlocal potential to an irreducible set of k points. Favorable convergence of the self-consistent-field cycle is achieved by a nested density-only and density-matrix iteration scheme. We discuss the convergence with respect to the parameters of our numerical scheme and show results for a variety of semiconductors and insulators, including the oxides ZnO, EuO, Al2O3, and SrTiO3, where the PBE0 hybrid functional improves the band gaps and the description of localized states in comparison with the PBE functional. Furthermore, we find that in contrast to conventional local exchange-correlation functionals ferromagnetic EuO is correctly predicted to be a semiconductor.
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000010056 7001_ $$0P:(DE-Juel1)VDB418$$aFriedrich, C.$$b1$$uFZJ
000010056 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
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000010056 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.81.195117
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