Variational principle with built-in pure state N-representability conditions. The two-electron case

Abstract:

We have considered the variational problem for the energy functional Tr[H0Θn], subject to the condition that at all stages of variation Θn ∈ Pn, where Pn is the set of pure-state nth-order density operators, and at the same time, to the condition that Θn map into γ, a given reduced first order density operator. An application of this method is carried out for the two-electron case, where it is shown that this procedure is equivalent to the direct variational determination of natural spin-orbitals. © 1985.

Año de publicación:

1985

Keywords:

Fuente:

scopus