The electronic groundstate energy problem: A new reduced density matrix approach
Abstract
We present here a formulation of the electronic groundstate energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation of the groundstate energy reduces to the search of the projection of some twoelectron reduced Hamiltonian on the dual cone of Nrepresentability conditions. Some numerical results validate the approach, both for equilibrium geometries and for the dissociation curve of N_{2}.
 Publication:

Journal of Chemical Physics
 Pub Date:
 August 2006
 DOI:
 10.1063/1.2222358
 arXiv:
 arXiv:quantph/0602042
 Bibcode:
 2006JChPh.125f4101C
 Keywords:

 31.15.Ew;
 33.15.Fm;
 Densityfunctional theory;
 Bond strengths dissociation energies;
 Quantum Physics;
 Mathematical Physics
 EPrint:
 doi:10.1063/1.2222358