The electronic ground-state energy problem: a new reduced density matrix approach.
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).
Cancès
Eric
E
CERMICS, Ecole des Ponts, ParisTech, 77455 Marne la Vallee Cedex 2, France.
Stoltz
Gabriel
G
Lewin
Mathieu
M