Hardware-Efficient Ground-State Preparation using Variational Imaginary-Time Majorana Evolution

Abstract:Compact ground-state preparation circuits are essential for early fault-tolerant quantum chemistry. We introduce Variational Imaginary-time Majorana Evolution (VIME), a classical pre-training algorithm that extends operator-projected variational quantum imaginary-time evolution (OVQITE) to molecular electronic structure using a single compiled Majorana-propagation (MP) surrogate graph. We pair VIME with a compressed tiled Unitary Product State (c-tUPS) ansatz that we develop to reduce both classical simulation and quantum state-preparation costs. In the strongly correlated ruthenium complex TLD-1411, active-space calculations requiring up to 52 qubits achieve chemical precision against DMRG reference energies, with energy errors approximately $400\times$ smaller than those from ADAPT-VQE-based variational Majorana-propagation (ADAPT-VMPE). Across the strongly multireference acene series up to heptacene (60 qubits), VIME matches or improves on the MP-reported energy accuracy of the ADAPT-VMPE comparison points with up to $26\times$ fewer CNOTs and $167\times$ lower two-qubit depth. These results establish imaginary-time classical pre-training of compressed variational ansätze as a promising route to resource-efficient molecular ground-state preparation.

Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

arXiv:2610.01954 [quant-ph]

(or arXiv:2610.01954v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2610.01954 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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