Seniority-zero states are mean-field wavefunctions

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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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-10-13
DOI
https://doi.org/10.1063/5.0296924
Citations
5
Primary Topic
Cold Atom Physics and Bose-Einstein Condensates
Type
article
Field-Weighted Citation Impact
6.23
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article

Seniority-zero states are mean-field wavefunctions

Marco Martínez González, Paul W. Ayers, Michelle Richer, Paul A. Johnson et al.
5 citations
The Journal of Chemical Physics
Cold Atom Physics and Bose-Einstein Condensates
6.23
article

Seniority-zero states are mean-field wavefunctions

Marco Martínez González, Paul W. Ayers, Michelle Richer, Paul A. Johnson, Stijn De Baerdemacker, Shuoyang Wang, C. A. Masschelein, Daniel F. Calero-Osorio
article en
5 citations

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.

The Journal of Chemical PhysicsVol. 163(14)
University of New Brunswick (CA), Université Laval (CA), McMaster University (CA)
Openalex Percentile: Top 3%
Cold Atom Physics and Bose-Einstein Condensates
6.23
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Seniority-zero states are mean-field wavefunctions — Marco Martínez González, Paul W. Ayers, et al. · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS