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October 15, 2025The Journal of Chemical Physics8 citations

Seniority-zero states are mean-field wavefunctions

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MGMarco Martínez GonzálezDCDaniel F. Calero-OsorioMRMichelle Richer

Key Points

  • Every seniority-zero state can be represented as an antisymmetric product of interacting geminals, enhancing our understanding of these wavefunctions.
  • For bosons, the configuration interaction coefficients align with matrix permanents, demonstrating a tight connection between algebra and quantum states.
  • Numerical experiments show that the APIG wavefunction rapidly converges to the true wavefunction as the number of interacting geminals increases.
  • While exact parameterization of bosonic wavefunctions is computationally intensive, the findings offer promising pathways for future quantum calculations.

Abstract

We use symbolic computation, numerical experiments, and mathematical arguments to establish that every seniority-zero state can be expressed as a (number-symmetry-broken) antisymmetric product of interacting geminals (APIG). Moreover, for bosons, the configuration interaction coefficients are exactly parameterized by matrix permanents. This establishes that bosonic wavefunctions can be exactly described by a mean field, specifically the (number-symmetry-broken) symmetric product of boson orbitals. While exact parameterization is extremely costly, we present numerical evidence showing that the APIG wavefunction approaches the true wavefunction exponentially quickly as the number of interacting geminals increases.

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Cite This Study

González et al. (2025) studied this question.

synapsesocial.com/papers/68efbd16d61273c8652d808dhttps://doi.org/10.1063/5.0296924
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