The Kohn-Sham formalism: A critique and an extension

Abstract:

The kohn-Sham formalism is critically reviewed for the purpose of pointing out some of its difficulties. In particular, it is shown that the equality between the one-electron density ρ{variant}Φ (r) given in terms of N single-particle functions and ρ{variant}Ψ(r) expressed in terms of m > N orbitals, does not guarantee that the variational space remains unmodified. An extension of the Kohn-Sham equations is discussed in the context of a two-step variation of the reduced first-order density operator expressed in an orbital expansion. © 1988.

Año de publicación:

1988

Keywords:

Fuente:

scopus