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Rigorous formulation of a Kohn and Sham theory for states with special symmetries

✍ Scribed by Andreas K. Theophilou

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 148 KB
Volume: 69
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)69:4<461::aid-qua3>3.0.co;2-t

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✦ Synopsis

By defining functionals over all states in the Hilbert space, we derive the Ž . 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 Ž . 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.

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