Variation of the energy functional of the reduced first-order density operator

Abstract:

The equivalence between Fe[γ] and FP[γ] over p1n is shown, where Fe[γ] is the universal energy functional defined in the domain E1n of ensemble representable reduced first-order density operators γ, and Fp[γ], the corresponding functional over P1n, the set of pure state n-representable γ1s. The construction of Fe[γ] or equivalently of Fp[γ]n over P1n is considered by imposing the explicit requirement that Γ, the nth-order density operator, map into γ; this condition is introduced into the variational functional by means of a matrix α of Lagrange multipliers. The ensuing functional F[γ] is then used in order to obtain the Euler-Lagrange equations for the one-matrix γ. For the purpose of illustrating the present formalism, an explicit derivation of the Hartree-Fock equations as a particular case of the general Euler-Lagrange equations obtained herein, is given. © 1985.

Año de publicación:

1985

Keywords:

Fuente:

scopus