Symmetry-adapted qubit encoding with complete active space and Bravyi--Kitaev mapping for quantum chemistry on a quantum computer

Abstract:We present a symmetry-adapted qubit encoding with complete active space (SAE-CAS) for quantum chemistry on fault-tolerant and near-term quantum processors. Building on exact-symmetry encodings, we extend symmetry-adapted mappings to approximate $Z$-symmetries corresponding to frozen-core and virtual orbitals, thereby reducing qubit requirements without significant loss of accuracy. We derive the mapping from the second-quantised Hamiltonian to active-space qubit Hamiltonians, prove its equivalence to the canonical CAS Hamiltonian with frozen-core and virtual-orbital projection, and integrate it with point-group and spin-parity symmetry encodings via affine Clifford transformations to maximise qubit reduction while preserving the target symmetry sector. The same framework also accommodates the Bravyi--Kitaev mapping, yielding an SAE-CAS-BK variant that is unitarily equivalent to SAE-CAS. Numerical benchmarking on nine small molecules using UCCSD and a hardware-efficient shifted-circular-alternating (HE-SCA) ansatz shows that SAE-CAS reduces qubit counts and Pauli-operator weight, yields shallower circuits with fewer parameters, and often accelerates VQE convergence; with HE-SCA it consistently reaches CAS reference energies in cases where JW-CAS does not converge within the tested budgets. We provide an open-source implementation in the Python package QuantumSymmetry. SAE-CAS offers a route to resource-efficient molecular simulations on fault-tolerant and near-term quantum processors.

arXiv:2606.05865 [quant-ph]

(or arXiv:2606.05865v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2606.05865 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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