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Size-Consistent Quantum Chemistry on Quantum Computers
Noah Garrett1, Michael Rose1, David A Mazziotti1
1Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, United States.
None:
Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wave functions, 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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