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This research presents CASH-QSE, a novel algorithmic approach that separates classically computable energy components from quantum sampling in variational quantum eigensolvers to reduce measurement overhead. By constructing orthogonal quantum states based on occupation structure, the method avoids destabilizing overlap measurements while maintaining chemical accuracy across weakly and strongly correlated molecular regimes. The technique significantly lowers the circuit depth required for final-energy estimation compared to standard adaptive ansatz methods, offering a practical pathway for scaling quantum simulations of complex molecules.
Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE): Quantum Corrections without Remeasuring the Classically Calculable Energy
arXiv:2609.08170v1 Announce Type: new Abstract: The wave function prepared by a variational quantum eigensolver (VQE) can contain a substantial classically tractable component, yet its energy contribution is sampled on the quantum device. Representing the wave function as a combination of a classical reference and separately prepared quantum states allows the reference energy to be evaluated without quantum sampling. However, near-linear dependence among these components can amplify measurement errors and destabilize the resulting energy estimate. We introduce Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE), which retains a complete-active-space self-consistent field (CASSCF) reference classically and uses occupation structure to construct quantum states exactly orthogonal to the reference and to one another. The energy follows from an ordinary Hermitian eigenvalue problem without overlap measurements, while the same occupation constraints simplify the measured operators. Using full configuration interaction to guide component selection, we test CASH-QSE along H$_2$O and N$_2$ bond-stretching coordinates spanning weakly to strongly correlated regimes. The benchmarks use STO--3G for both molecules and a restricted cc-pVDZ orbital space for H$_2$O. CASH-QSE reaches chemical accuracy while limiting the largest complete measurement circuits to a few hundred all-to-all logical controlled-NOT gates. In favorable cases, it also reduces the idealized final-energy sampling cost by several orders of magnitude relative to VQE with an adaptive derivative-assembled pseudo-Trotter ansatz (ADAPT-VQE).
Abstract:The wave function prepared by a variational quantum eigensolver (VQE) can contain a substantial classically tractable component, yet its energy contribution is sampled on the quantum device. Representing the wave function as a combination of a classical reference and separately prepared quantum states allows the reference energy to be evaluated without quantum sampling. However, near-linear dependence among these components can amplify measurement errors and destabilize the resulting energy estimate. We introduce Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE), which retains a complete-active-space self-consistent field (CASSCF) reference classically and uses occupation structure to construct quantum states exactly orthogonal to the reference and to one another. The energy follows from an ordinary Hermitian eigenvalue problem without overlap measurements, while the same occupation constraints simplify the measured operators. Using full configuration interaction to guide component selection, we test CASH-QSE along H$_2$O and N$_2$ bond-stretching coordinates spanning weakly to strongly correlated regimes. The benchmarks use STO--3G for both molecules and a restricted cc-pVDZ orbital space for H$_2$O. CASH-QSE reaches chemical accuracy while limiting the largest complete measurement circuits to a few hundred all-to-all logical controlled-NOT gates. In favorable cases, it also reduces the idealized final-energy sampling cost by several orders of magnitude relative to VQE with an adaptive derivative-assembled pseudo-Trotter ansatz (ADAPT-VQE).
Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)
arXiv:2609.08170 [quant-ph]
(or arXiv:2609.08170v1 [quant-ph] for this version)
https://doi.org/10.48550/arXiv.2609.08170 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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