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

@article{Cancs2006TheEG,
  title={The electronic ground-state energy problem: a new reduced density matrix approach.},
  author={Eric Canc{\`e}s and Gabriel Stoltz and Mathieu Lewin},
  journal={The Journal of chemical physics},
  year={2006},
  volume={125 6},
  pages={
          64101
        }
}
  • Eric Cancès, Gabriel Stoltz, Mathieu Lewin
  • Published 2006
  • Chemistry, Physics, Mathematics, Medicine
  • The Journal of chemical physics
  • 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). 

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