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

  • Patrick Rinke
  • , Abdallah Qteish
  • , Jörg Neugebauer
  • , Matthias Scheffler
  • Abteilung Physikalische Chemie
  • European Theoretical Spectroscopy Facility (ETSF
  • Yarmouk University
  • Max-Planck-Institut für Eisenforschung GmbH
  • University of California, Santa Barbara
  • University of California

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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