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

Patrick Rinke, Abdallah Qteish, Jörg Neugebauer, Matthias Scheffler

Research output: Contribution to journalArticlepeer-review

82 Scopus citations

Abstract

Focussing on spectroscopic aspects of semiconductors and insulators we will illustrate how quasiparticle energy calculations in the G0W 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).

Original languageEnglish
Pages (from-to)929-945
Number of pages17
JournalPhysica Status Solidi (B) Basic Research
Volume245
Issue number5
DOIs
StatePublished - May 2008
Externally publishedYes

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