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This paper presents a rigorous validation framework addressing representation-equivalence failures in open-shell ADAPT-VQE, demonstrating that states optimized in symmetry-projected spaces often diverge significantly from those prepared by unprojected generators. The authors identify this discrepancy as a parameter-transfer issue rather than an algorithmic flaw, offering spin-preserving constructions and circuit synthesis strategies to mitigate catastrophic errors in quantum chemistry simulations.
From Projected Subspaces to Full-Space Implementations: Representation-Equivalence Audits for Open-Shell ADAPT-VQE
arXiv:2609.36060v1 Announce Type: new Abstract: A variational state optimized in a symmetry-projected space need not be the state prepared by exponentiating the corresponding unprojected parent generators. For an orthogonal target-space projector $P$, $Q=I-P$, and an anti-Hermitian generator $A$, exact equivalence for all amplitudes requires target-space invariance, $QAP=0$. We formulate this condition as a representation-equivalence audit for open-shell ADAPT-VQE. For a canonical CAS(15e,9o) type-1 Cu(II) Hamiltonian, 274 of 323 bare Hartree--Fock-origin single, double, and triple excitations violate this condition. Projected-doublet ADAPT reaches 1.5719 m$E_h$ with 121 operators, whereas the same amplitudes in the corresponding full-space sequence give 464.730 m$E_h$ error, 0.07343 fidelity with the projected state, and 54.45\% quartet weight. Reoptimizing the same 121 parent generators in the same order under the hard constraint $p_D\ge0.999$ reduces the best converged error to 8.482 m$E_h$, showing that the catastrophic same-angle failure is primarily a representation/parameter-transfer failure but is not completely repaired by full-space reoptimization of the fixed sequence. An independent 12-qubit NO benchmark exhibits the same mechanism more mildly. A spin-preserving generalized full-space construction removes the representation ambiguity and reaches 1.493 and 1.181 m$E_h$ at 18 and 24 qubits. For the 18-qubit positive control, selectively refining only four Suzuki-2 factors and re-transpiling with a fixed compiler seed passes the predeclared circuit-equivalence gate at 19,660 controlled-X (CX) gates and depth 23,016. Circuit synthesis and final-energy measurement therefore constitute separate validation layers. The contribution is a validation framework, not a new spin-adapted ADAPT algorithm.
Abstract:A variational state optimized in a symmetry-projected space need not be the state prepared by exponentiating the corresponding unprojected parent generators. For an orthogonal target-space projector $P$, $Q=I-P$, and an anti-Hermitian generator $A$, exact equivalence for all amplitudes requires target-space invariance, $QAP=0$. We formulate this condition as a representation-equivalence audit for open-shell ADAPT-VQE. For a canonical CAS(15e,9o) type-1 Cu(II) Hamiltonian, 274 of 323 bare Hartree--Fock-origin single, double, and triple excitations violate this condition. Projected-doublet ADAPT reaches 1.5719 m$E_h$ with 121 operators, whereas the same amplitudes in the corresponding full-space sequence give 464.730 m$E_h$ error, 0.07343 fidelity with the projected state, and 54.45\% quartet weight. Reoptimizing the same 121 parent generators in the same order under the hard constraint $p_D\ge0.999$ reduces the best converged error to 8.482 m$E_h$, showing that the catastrophic same-angle failure is primarily a representation/parameter-transfer failure but is not completely repaired by full-space reoptimization of the fixed sequence. An independent 12-qubit NO benchmark exhibits the same mechanism more mildly. A spin-preserving generalized full-space construction removes the representation ambiguity and reaches 1.493 and 1.181 m$E_h$ at 18 and 24 qubits. For the 18-qubit positive control, selectively refining only four Suzuki-2 factors and re-transpiling with a fixed compiler seed passes the predeclared circuit-equivalence gate at 19,660 controlled-X (CX) gates and depth 23,016. Circuit synthesis and final-energy measurement therefore constitute separate validation layers. The contribution is a validation framework, not a new spin-adapted ADAPT algorithm.
6 pages, 2 figures, 2 tables; 36-page supplementary material supplied as an ancillary PDF. Submitted to The Journal of Chemical Physics
arXiv:2609.36060 [quant-ph]
(or arXiv:2609.36060v1 [quant-ph] for this version)
https://doi.org/10.48550/arXiv.2609.36060 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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