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arxiv 2105.03836 v3 pith:VQ6WK2YF submitted 2021-05-09 quant-ph physics.chem-phphysics.comp-ph

Optimized Low-Depth Quantum Circuits for Molecular Electronic Structure using a Separable Pair Approximation

classification quant-ph physics.chem-phphysics.comp-ph
keywords quantumcircuitsalgorithmscorrelatedleadslow-depthmodeloptimized
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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We present a classically solvable model that leads to optimized low-depth quantum circuits leveraging separable pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wavefunctions can be represented with linear memory requirement which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work, we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to an accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into variational and projective quantum algorithms for stronger correlated systems.

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Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score.

  1. Shallow Quantum Circuits for Deep Chemistry via Valence Bond Embeddings

    quant-ph 2026-06 unverdicted novelty 6.0

    A method using valence bond embeddings in hybrid encodings constructs shallow circuits that aim to extend VQE simulability to larger molecular systems.

  2. Consistent Initial States with Constant Circuit Depth for Quantum Computational Chemistry

    physics.chem-ph 2026-06 unverdicted novelty 4.0

    Benchmarks of separable pair approximation states in orbital-optimized VQE demonstrate consistent approximations for hydrogen chains, alkanes, and small molecules with classical complexity comparable to Hartree-Fock.