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

MPS-Authors
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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

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Qteish,  Abdallah
Theory, Fritz Haber Institute, Max Planck Society;

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Neugebauer,  Jörg
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Rinke, P., Qteish, A., Neugebauer, J., & Scheffler, M. (2007). Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations. Ab Initio (from Electronic Structure) Calculation of Complex Processes in Materials.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-01A0-8
Abstract
Focussing on spectroscopic aspects of semiconductors and insulators we will illustrate how quasiparticle energy calculations in the G0W0 approximation can be successfully combined with density-functional theory calculations in the exact-exchange optimised e ective potential approach (OEPx) to achieve a first principles description of the electronic structure that overcomes the limitations of local or gradiant corrected DFT functionals (LDA and GGA).