Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE): Quantum Corrections without Remeasuring the Classically Calculable Energy
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 H2O and N2 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 H2O. 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).
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BibTeX
@misc{izmaylov2026classical,
title = {{Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE): Quantum Corrections without Remeasuring the Classically Calculable Energy}},
author = {Artur F. Izmaylov},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.08170},
eprint = {2609.08170},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.08170},
}
RIS
TY - UNPB
TI - Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE): Quantum Corrections without Remeasuring the Classically Calculable Energy
AU - Artur F. Izmaylov
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2609.08170
UR - https://arxiv.org/abs/2609.08170
AB - 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_2O 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_2O. 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).
ER -