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Periodic Symmetry-Adapted Encoding: Qubit Reduction in Crystalline Electronic Structure

arXiv
Authors: Dario Picozzi

Year

2026

Paper ID

67810

Status

Preprint

Abstract Read

~2 min

Abstract Words

243

Citations

N/A

Abstract

We extend the symmetry-adapted encoding (SAE) framework to periodic electronic structure, enabling qubit-efficient quantum simulation of crystalline materials. By constructing a Γ-point supercell Hamiltonian from a folded k-point calculation and systematically identifying all applicable space-group symmetry generators - including spin-parity, point-group, and crystal translation symmetries - we obtain qubit Hamiltonians with fewer qubits than the Jordan--Wigner starting point. We benchmark diamond, silicon, 3C-SiC, MgO, NaCl, CsCl, h-BN, wurtzite AlN, α-quartz SiO2, and MgF2 using active spaces chosen to preserve complete near-degenerate frontier manifolds across cubic, hexagonal, trigonal, and tetragonal space groups. Across the suite the periodic SAE removes 4--8 qubits. The B2 CsCl benchmark realises eight independent Boolean generators, i.e. a symmetry group isomorphic to mathbb{Z}28, reducing CAS(6,7) from 14 to 6 qubits. This exceeds the mathbb{Z}25 maximum of molecular SAE, where only two spin parities and at most three independent Boolean point-group generators are available, because the folded crystal supplies three additional half-translation symmetries. Noiseless UCCSD-VQE benchmarks against exact diagonalisation in the active-space sector show that the reduced encodings preserve the target energies to well below chemical accuracy while reducing variational parameter counts by 3--8times and CNOT counts by up to 309times. The largest circuit savings occur when translation and point-group generators act independently in the active space, demonstrating that periodic symmetry can be converted directly into both qubit and ansatz compression. The method is implemented in the open-source QuantumSymmetry package and requires no manual specification of symmetry generators.

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  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • We extend the symmetry-adapted encoding (SAE) framework to periodic electronic structure, enabling qubit-efficient quantum simulation of crystalline materials.

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