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Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

Journal

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 245, Issue 5, Pages 929-945

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.200743380

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Focussing on spectroscopic aspects of semiconductors and insulators we will illustrate how quasiparticle energy calculations in the G(0)W(0) approximation can be successfully combined with density-functional theory calculations in the exact-exchange optimised effective potential approach (OEPx) to achieve a first principles description of the electronic structure that overcomes the limitations of local- or gradient-corrected DFT functionals (LDA and GGA). (c) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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