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Accurate and gate-efficient quantum ans\"atze for electronic states without adaptive optimisation

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arxiv 2312.09761 v4 pith:5ICZQVN6 submitted 2023-12-15 physics.chem-ph quant-ph

classification physics.chem-phquant-ph
keywords quantumaccurateadaptiveansatzaccuracychemicallyelectronicenergies
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The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but current approximations struggle to combine chemical accuracy and gate-efficiency while preserving physical symmetries, and rely on measurement-intensive adaptive methods that tailor the wave function ansatz to each molecule. In this contribution, we present a symmetry-preserving and gate-efficient ansatz that provides chemically accurate molecular energies with a well-defined circuit structure. Our approach exploits local qubit connectivity, orbital optimisation, and connections with generalised valence bond theory to maximise the accuracy that is obtained with shallow quantum circuits. Numerical simulations for molecules with weak and strong electron correlation, including benzene, water, and the singlet-triplet gap in tetramethyleneethane, demonstrate that chemically accurate energies are achieved with as much as 84% fewer two-qubit gates compared to state-of-the-art adaptive ansatz techniques.

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

  1. A Hybrid Qubit Encoding: Splitting Fock Space into Fermionic and Bosonic Subspaces

    quant-ph 2024-11 conditional novelty 6.0 of 10

    A hybrid fermionic/bosonic qubit encoding splits molecular orbitals into fully resolved spin-orbitals and spin-paired hard-core bosons, reducing quantum resources with a tunable energy error.

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