The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

Over the last decade, a significant amount of work has been devoted to point defect
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …

The widely employed DFT+ U formalism is known to give rise to many self-consistent yet
energetically distinct solutions in correlated systems, which can be highly problematic for …

The implementation of screened hybrid functionals into the wien2k code, which is based on
the linearized augmented plane wave (LAPW) basis set, is reported. The Hartree-Fock …

Point-defect formation energies in uranium dioxide UO 2 are still a matter of debate due to
the significant discrepancies between the various studies published in the literature. These …

This work provides an illustration that density functional theory (DFT)+ U calculations may
quantitatively describe transport phenomena in uranium dioxide. Oxygen diffusion …

A first-principles understanding of the electronic properties of f-electron systems is currently
regarded as a great challenge in condensed-matter physics because of the difficulty in …

This paper presents the state-of-the-art knowledge about the micro-mechanical modelling of
the fuel behavior under irradiation with normal and off normal operating conditions …

An implementation of full self-consistency over the electronic density in the DFT+ DMFT
framework on the basis of a plane wave–projector augmented wave (PAW) DFT code is …

The formation energies and charge states of point defects in uranium dioxide are calculated
from first principles, using the local hybrid functional for correlated electrons, which offers a …