title: Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima.
abstract: Over the last decade, a significant amount of work has been devoted to point defect behaviour in UO2 using approximations beyond density functional theory (DFT), in particular DFT + U and hybrid functionals for correlated electrons. We review the results of these studies from calculations of bulk UO2 properties to the more recent determination of activation energies for self-diffusion in UO2, as well as a comparison with their experimental counterparts. We also discuss the efficiency of the three known methods developed to circumvent the presence of metastable states, namely occupation matrix control, U-ramping and quasi-annealing.
authors.affiliation: CEA, DAM, DIF, F-91297 Arpajon, France. boris.dorado@cea.fr
authors.forename: B
authors.initials: B
authors.lastname: Dorado
authors.forename: M
authors.initials: M
authors.lastname: Freyss
authors.forename: B
authors.initials: B
authors.lastname: Amadon
authors.forename: M
authors.initials: M
authors.lastname: Bertolus
authors.forename: G
authors.initials: G
authors.lastname: Jomard
authors.forename: P
authors.initials: P
authors.lastname: Garcia