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The electronic ground-state energy problem: A new reduced density matrix approach

2006; American Institute of Physics; Volume: 125; Issue: 6 Linguagem: Inglês

10.1063/1.2222358

1520-9032

Éric Cancès, Gabriel Stoltz, Mathieu Lewin,

Advanced Physical and Chemical Molecular Interactions

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).