Pure--representability conditions of two-fermion reduced density matrices
David A. Mazziotti
Phys. Rev. A 94, 032516 (2016) - Published 29 September, 2016
We derive necessary conditions for any two-fermion reduced density matrix (2-RDM) to be representable by a pure -fermion density matrix where is the wave function. These pure -representability conditions of the 2-RDM are important because they provide stringent constraints beyond those from the Pauli and the generalized Pauli constraints on the structure of many-fermion 2-RDMs and their wave functions. The pure 2-RDM conditions are derived as generalized Pauli constraints on effective one-fermion reduced density matrices (1-RDMs) generated by the removal or addition of a fermion from the wave function. Computationally, we show for four-electron molecules that the derived pure -representability conditions are nontrivially active for exact ground-state 2-RDMs and that they provide significant restrictions beyond the D, Q, and G ensemble -representability conditions. Constraints on higher-order -RDMs where are derived in a similar fashion. The constraints have potentially significant applications to computing strongly correlated many-fermion states with enhanced accuracy and decreased computational complexity.