An accurate density functional method for the study of magnetic properties:the PBEO model

摘要

We analyze the quality of the magetic properties conputed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange. The results are, at the least, copetitive with those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 moldel a widely applicable method for both quantum chemistry and condensed matter physics.