An accurate density functional method for the study of magnetic properties: the PBE0 model

We analyze the quality of the magnetic properties computed by a parameter f ree density functional model (PBE0) obtained by combining the PBE generaliz ed gradient functional with a predefinite amount of exact exchange. The res ults are, at the least, competitive with those delivered by the most reliab le functionals including heavy parametrization. The way in which the functi onal is derived and the lack of empirical parameters fitted to specific pro perties make the PBEO model a widely applicable method for both quantum che mistry and condensed matter physics. (C) 1999 Elsevier Science B.V. All rig hts reserved.