Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima

摘要: 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), particular DFT + U and hybrid functionals for correlated electrons. We review results these studies from calculations bulk properties more recent determination activation energies self-diffusion UO2, as well comparison with their experimental counterparts. also discuss efficiency three known methods developed circumvent presence metastable states, namely occupation matrix control, U-ramping quasi-annealing.