Active Space Pair 2-Electron Reduced Density Matrix Theory for Strong Correlation
Kade Head-Marsden,
David A. Mazziotti
Abstract:An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly occupied configurations of the wavefunction which enables the calculation of the 2-RDM at a computational cost of O(r 3 ). Calculations were performed both with the pair active space configuration interaction (PASCI) method and the pair active space self consistent field (PASSCF) m… Show more
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