Exact exchange-correlation treatment of dissociated H2 in density functional theory -: art. no. 133004

Whereas the wave function of the dissociated H-2 molecule is easily obtained, an exact treatment of this system has not yet been given in density functional theory. We propose an orbital dependent exchange-correlation functional that yields this exact Kohn-Sham solution. This type of functional offers an alternative to local-density and generalized gradient approximations and the prospects are indicated for treating with it some outstanding problems in density functional theory.