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- W1968638442 abstract "Correlation energies and reduced density matrices (RDMs) of atoms and molecules are directly computed by solving the 1,3-contracted Schrodinger equation (1,3-CSE). The solution of the 1,3-CSE synthesizes two optimization strategies recently employed for the direct determination of the 2-RDM: (i) variational minimization of the energy with respect to a 2-RDM constrained by positivity conditions [D. A. Mazziotti, Phys. Rev. A $65,$ 062511 (2002)] and (ii) the contracted power method for solving the 2,4-CSE [D. A. Mazziotti, J. Chem. Phys. $116,$ 1239 (2002)]. While both the 3- and the 4-RDMs in the 2,4-CSE are reconstructed from the 2-RDM by cumulant expansions, similar techniques cannot be directly applied to the 1,3-CSE because constructing the 2-RDM from the 1-RDM with cumulant theory does not improve upon the mean-field approximation. We, however, establish a unique mapping from the 1-RDM to the 2-RDM by searching for the 2-RDM, constrained by contraction and N-representability conditions, which minimizes the energy. The 2-RDM constrained search is practically implemented through recent advances in positive semidefinite programming. With the variational reconstruction of the 2-RDM and a cumulant reconstruction of the 3-RDM, the 1,3-CSE may be solved via a contracted power method for the ground-state energy and RDMs. The initial RDMs, it is shown, need not be N representable for the contracted power method to converge; this allows us to choose the original RDMs from a variational calculation with approximate N-representability conditions on the 2-RDM. Application of the 1,3-CSE algorithm to atoms and molecules yields highly accurate correlation energies both near and far from equilibrium geometries." @default.
- W1968638442 created "2016-06-24" @default.
- W1968638442 creator A5052995521 @default.
- W1968638442 date "2002-12-12" @default.
- W1968638442 modified "2023-09-27" @default.
- W1968638442 title "Solution of the 1,3-contracted Schrödinger equation through positivity conditions on the two-particle reduced density matrix" @default.
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- W1968638442 doi "https://doi.org/10.1103/physreva.66.062503" @default.
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