The two-body reduced density matrix (RDM) method for calculating electronic structures was discussed. The study was carried out incorporating three-index representability conditions. The computational cost for solving the semidefinite programs showed a large advantage for the dual formulation. It was observed that RDM methods was a perfect setting for incorporating cusp conditions for high accuracy calculations.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry