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000014074 084__ $$2WoS$$aPhysics, Condensed Matter
000014074 1001_ $$0P:(DE-Juel1)130539$$aBetzinger, M.$$b0$$uFZJ
000014074 245__ $$aLocal exact exchange potentials within the all-electron FLAPW method and a comparison  with pseudopotential results
000014074 260__ $$aCollege Park, Md.$$bAPS$$c2011
000014074 300__ $$a045105
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000014074 440_0 $$04919$$aPhysical Review B$$v83$$x1098-0121$$y4
000014074 500__ $$3POF3_Assignment on 2016-02-29
000014074 500__ $$aFinancial support from the Deutsche Forschungsgemeinschaft through Priority Program 1145 is gratefully acknowledged.
000014074 520__ $$aWe present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons are treated on an equal footing. As a practical example, we present a treatment of the orbital-dependent exact-exchange (EXX) energy and potential. A formulation in terms of a mixed product basis, which is constructed from products of LAPW basis functions, enables a solution of the optimized-effective-potential (OEP) equation with standard numerical algebraic tools and without shape approximations for the resulting potential. We find that the mixed product and LAPW basis sets must be properly balanced to obtain smooth and converged EXX potentials without spurious oscillations. The construction and convergence of the exchange potential are analyzed in detail for diamond. Our all-electron results for C, Si, SiC, Ge, and GaAs semiconductors as well as Ne and Ar noble-gas solids are in very favorable agreement with plane-wave pseudopotential calculations. This confirms the adequacy of the pseudopotential approximation in the context of the EXX-OEP formalism and clarifies a previous contradiction between FLAPW and pseudopotential results.
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000014074 7001_ $$0P:(DE-Juel1)VDB418$$aFriedrich, C.$$b1$$uFZJ
000014074 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
000014074 7001_ $$0P:(DE-HGF)0$$aGörling, A.$$b3
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000014074 999C5 $$1T. C. Chiang$$2Crossref$$oT. C. Chiang Band Structure and Core Levels of Tetrahedrally-Bonded Semiconductors, Vol. 23a, Landolt-Börnstein–Group III Condensed Matter Numerical Data and Functional Relationships in Science and Technology 1989$$tBand Structure and Core Levels of Tetrahedrally-Bonded Semiconductors, Vol. 23a, Landolt-Börnstein–Group III Condensed Matter Numerical Data and Functional Relationships in Science and Technology$$y1989
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