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This paper establishes rigorous mathematical proofs for selection rules governing fermionic states under generalized Pauli constraints, specifically addressing the complexities introduced by degeneracy and spin-adapted settings. By demonstrating that occupation numbers are effectively quasipinned in practical scenarios, the work refines the theoretical framework for defining active spaces in quantum chemistry and condensed matter physics. These advancements directly impact the efficiency of quantum algorithms and simulation methods relying on fermionic systems.
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Selection rules for pinned and quasipinned occupation numbers with degeneracy

arXiv2 min read

arXiv:2609.22010v1 Announce Type: new Abstract: When the natural occupation numbers of a fermionic state saturate a generalized Pauli constraint, the state obeys a selection rule: only those configurations of natural orbitals that saturate the constraint themselves contribute. Pinning thus singles out an active space. The selection rule was proved for non-degenerate occupation numbers; for degenerate ones it was conjectured, and proved for one saturated constraint under an unverified assumption. Here, it is proved for every generalized Pauli constraint, with no assumption, and also in the spin-adapted setting. The rule can only fail for the ordering constraints $\lambda_j\ge\lambda_{j+1}$. Several saturated constraints are served by one basis whenever their common zero face contains a non-degenerate point. In practice, occupation numbers are quasipinned rather than pinned, and I show what the rule then becomes.

Abstract:When the natural occupation numbers of a fermionic state saturate a generalized Pauli constraint, the state obeys a selection rule: only those configurations of natural orbitals that saturate the constraint themselves contribute. Pinning thus singles out an active space. The selection rule was proved for non-degenerate occupation numbers; for degenerate ones it was conjectured, and proved for one saturated constraint under an unverified assumption. Here, it is proved for every generalized Pauli constraint, with no assumption, and also in the spin-adapted setting. The rule can only fail for the ordering constraints $\lambda_j\ge\lambda_{j+1}$. Several saturated constraints are served by one basis whenever their common zero face contains a non-degenerate point. In practice, occupation numbers are quasipinned rather than pinned, and I show what the rule then becomes.

arXiv:2609.22010 [quant-ph]

(or arXiv:2609.22010v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2609.22010 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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Full text under the publisher's open licence · 217 words

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