Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions

This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configurationin-teraction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2') three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two-and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal. Published by AIP Publishing.