Exact exchange-correlation treatment of dissociated H-2 in density functional theory - art. no. 133004

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