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SYEC: Symposium Exact-exchange and hybrid functionals meet quasiparticle energy calculations
SYEC 3: Exact-exchange and hybrid functionals meet quasiparticle energy calculations III - Poster (joined by SYMS posters)
SYEC 3.2: Poster
Thursday, February 28, 2008, 18:30–19:30, Poster F
Study of electronic properties and point defects in UO2 using local hybrid exchange-correlation functionals — •Doru Torumba1, Jean-Paul Crocombette1, and François Jollet2 — 1CEA Saclay, DEN/DMN/SRMP, 91191 Gif-Sur-Yvette, France — 2Département de Physique Théorique et Appliquée, CEA-DAM, Bruyères-le-Châtel, France
The new computational methods, as the local hybrid exchange-correlation functionals, require a careful benchmarking of their performance on many different systems in order to asses their reliability.
In the present contribution the local version of the hybrid PBE0 exchange-correlation functional is used for calculating the structural and magnetic properties of uranium dioxide. The results are compared to the ones obtained using the more common functionals: GGA and LDA+U. Additionally, the results of an ongoing study on the charge and the structure of point defects in uranium dioxide will be presented.