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Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations
Author(s) -
Rinke Patrick,
Qteish Abdallah,
Neugebauer Jörg,
Scheffler Matthias
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743380
Subject(s) - quasiparticle , density functional theory , semiconductor , physics , local density approximation , energy (signal processing) , electronic structure , condensed matter physics , statistical physics , quantum mechanics , theoretical physics , superconductivity
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). (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)