Reduced Density Matrices / Static Correlation Functions of Richardson-Gaudin States Without Rapidities

Abstract

Seniority-zero geminal wavefunctions are known to capture bond-breaking correlation. Among this class of wavefunctions, Richardson-Gaudin states stand out as they are eigenvectors of a model Hamiltonian. This provides a clear physical picture, clean expressions for reduced density matrix (RDM) elements, and systematic improvement (with a complete set of eigenvectors). Known expressions for the RDM elements require the computation of rapidities, which are obtained by first solving for the so-called eigenvalue based variables (EBV) then root-finding of a Lagrange interpolation polynomial. In this manuscript we obtain expressions for the RDM elements directly in terms of the EBV. The final expressions can be computed with the same cost as the rapidity expressions. Therefore, except in particular circumstances, it is entirely unnecessary to compute rapidities at all. The RDM elements require numerically inverting a matrix and while this is usually undesirable we demonstrate that it is stable, except when there is degeneracy in the single-particle energies. In such cases a different construction would be required.

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Cited by in corpus (6)

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• Seniority-zero Linear Canonical Transformation Theory
• Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD
• Seniority-zero Quadratic Canonical Transformation Theory