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This paper investigates the mathematical limits of variational two-particle reduced-density-matrix methods in recovering exact many-fermion spectra using dispersion tests. It establishes that spurious non-integer eigenvalues persist unless the hierarchy level scales linearly with particle number, providing a rigorous lower bound for these approximations. The work offers critical theoretical insights into the convergence and accuracy of quantum chemistry algorithms based on semidefinite constraints.
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Spurious zero-dispersion continua in full $(2,q)$-positivity: A linear hierarchy-depth lower bound from an exactly solvable counting operator

arXiv3 min read

arXiv:2610.09698v1 Announce Type: new Abstract: Variational two-particle reduced-density-matrix methods impose hierarchies of semidefinite constraints. We ask whether a fixed level of such a hierarchy can recover even an elementary many-fermion spectrum, using the dispersion test, in which a value is accepted as an eigenvalue when the minimized dispersion vanishes. For an exactly solvable operator that counts fermions in one half of the spin orbitals, whose spectrum consists of integers, we determine the complete set of accepted values at every level of the full hierarchy of particle-hole semidefinite constraints. Besides the integers, this set contains an entire interval of noninteger values unless the hierarchy level grows linearly with the particle number, and we give the exact threshold. The proof constructs explicit pseudo reduced density matrices that are diagonal in the occupation basis, obtained by continuing the occupation probabilities of a fixed-particle-number state to a noninteger particle number. Classical semidefinite constraints on occupation correlations, supplemented by nonnegative occupation-pattern probabilities, suffice to establish fermionic positivity. For this counting model the two relaxations have the same dispersion zero set, not necessarily the same feasible states, and a converse argument shows that no other false eigenvalues occur. The limitation is specific to the hierarchy: two-body inequalities that encode the integer spectrum would remove every false value but are not generated at a fixed level. We also verify that the full semidefinite constraints and their complete projection onto two-particle reduced-density-matrix space are equivalent in finite dimensions, so that the result applies equally to the polar formulation.

Abstract:Variational two-particle reduced-density-matrix methods impose hierarchies of semidefinite constraints. We ask whether a fixed level of such a hierarchy can recover even an elementary many-fermion spectrum, using the dispersion test, in which a value is accepted as an eigenvalue when the minimized dispersion vanishes. For an exactly solvable operator that counts fermions in one half of the spin orbitals, whose spectrum consists of integers, we determine the complete set of accepted values at every level of the full hierarchy of particle-hole semidefinite constraints. Besides the integers, this set contains an entire interval of noninteger values unless the hierarchy level grows linearly with the particle number, and we give the exact threshold. The proof constructs explicit pseudo reduced density matrices that are diagonal in the occupation basis, obtained by continuing the occupation probabilities of a fixed-particle-number state to a noninteger particle number. Classical semidefinite constraints on occupation correlations, supplemented by nonnegative occupation-pattern probabilities, suffice to establish fermionic positivity. For this counting model the two relaxations have the same dispersion zero set, not necessarily the same feasible states, and a converse argument shows that no other false eigenvalues occur. The limitation is specific to the hierarchy: two-body inequalities that encode the integer spectrum would remove every false value but are not generated at a fixed level. We also verify that the full semidefinite constraints and their complete projection onto two-particle reduced-density-matrix space are equivalent in finite dimensions, so that the result applies equally to the polar formulation.

Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

arXiv:2610.09698 [quant-ph]

(or arXiv:2610.09698v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2610.09698 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

README_SOURCE.txt

exact_conditions_table.tex

figures/explicit_q345_zero_sets.pdf

figures/hierarchy_zero_sets.pdf

figures/minimal_counterexample_q3.pdf

manuscript_jcp_submission.tex

q345_localizer_table.tex

supplement/common.py

supplement/logs/verify_fixed_n_lifting.log

supplement/logs/verify_q345_exact_conditions.log

supplement/logs/verify_q345_localizers.log

supplement/logs/verify_q3_counterexample.log

supplement/logs/verify_review_examples.log

supplement/logs/verify_theorem_algebra.log

supplement/make_figures.py

supplement/verify_fixed_n_lifting.py

supplement/verify_q345_exact_conditions.py

supplement/verify_q345_localizers.py

supplement/verify_q3_counterexample.py

supplement/verify_review_examples.py

supplement/verify_theorem_algebra.py

supplementary_material.tex

tools/make_arxiv.py

tools/make_upload_archive.py

tools/sync_submission.py

verification_table.tex

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Full text under the publisher's open licence · 382 words

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