Abstract
By defining functionals over all states in the Hilbert space, we derive the Kohn and Sham (KS) equations for the ground state. Density functionals are defined as an intermediate step and they are restricted to single state representable densities. We do not make any use of the one-to-one correspondence between density and ground state. The resulting noninteracting state is not necessarily a single Slater determinant. Some necessary theorems for developing a KS theory for the lowest energy states transforming according to the irreducible representation (Irrep) of a symmetry group of a Hamiltonian are presented. We show that the part of the lowest energy density having the same symmetry as the external potential determines uniquely the lowest energy state of an Irrep of the symmetry group. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 461–467, 1998
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