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Size-Consistent Quantum Chemistry on Quantum Computers

arXiv
Authors: Noah Garrett, Michael Rose, David A. Mazziotti

Year

2025

Paper ID

36472

Status

Preprint

Abstract Read

~2 min

Abstract Words

140

Citations

N/A

Abstract

Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular simulations on real hardware. A key prerequisite for scalable quantum chemistry, however, is size consistency: the energy of non-interacting subsystems must scale linearly with system size. While many algorithms are theoretically size-consistent, noise on quantum devices may couple nominally independent subsystems and degrade this fundamental property. Here, we systematically evaluate size consistency on quantum hardware by simulating systems composed of increasing numbers of non-interacting H2 molecules using optimally shallow unitary circuits. We find that molecular energies remain size-consistent within chemical accuracy for an estimated 118 and 71 H2 subsystems for one- and two-qubit unitary designs, respectively, demonstrating that current quantum devices preserve size consistency over chemically relevant system sizes and supporting the feasibility of scalable, noise-resilient simulation of strongly correlated molecules and materials.

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  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular...

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