title: The electronic ground-state energy problem: a new reduced density matrix approach.
abstract: We present here a formulation of the electronic ground-state energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation of the ground-state energy reduces to the search of the projection of some two-electron reduced Hamiltonian on the dual cone of N-representability conditions. Some numerical results validate the approach, both for equilibrium geometries and for the dissociation curve of N(2).
authors.affiliation: CERMICS, Ecole des Ponts, ParisTech, 77455 Marne la Vallee Cedex 2, France.
authors.forename: Eric
authors.initials: E
authors.lastname: Cancès
authors.forename: Gabriel
authors.initials: G
authors.lastname: Stoltz
authors.forename: Mathieu
authors.initials: M
authors.lastname: Lewin