Improving the accuracy and efficiency of quantum connected moments expansions

Abstract

The still-maturing noisy intermediate-scale quantum (NISQ) technology faces strict limitations on the algorithms that can be implemented efficiently. In quantum chemistry, the variational quantum eigensolver (VQE) algorithm has become ubiquitous, using the functional form of the ansatz as a degree of freedom, whose parameters are found variationally in a feedback loop between the quantum processor and its conventional counterpart. Alternatively, a promising new avenue has been unraveled by the quantum variants of techniques grounded on expansions of the moments of the Hamiltonian, among which two stand out: the connected moments expansion (CMX) [Phys. Rev. Lett. 58, 53 (1987)] and the Peeters-Devreese-Soldatov (PDS) functional [J. Phys. A 17, 625 (1984); Int. J. Mod. Phys. B 9, 2899], the latter based on the standard moments <$H^k$>. Contrasting with VQE-based methods and provided the quantum circuit prepares a state with non-vanishing overlap with the true ground state, CMX often converges to the ground state energy, while PDS is guaranteed to converge by virtue of being variational. However, for a finite CMX/PDS order, the circuit may significantly impact the energy accuracy. Here we use the ADAPT-VQE algorithm to test shallow circuit construction strategies that are not expected to impede their implementation in the present quantum hardware while granting sizable accuracy improvement in the computed ground state energies. We also show that we can take advantage of the fact that the terms in the connected moments are highly recurring in different powers, incurring a sizable reduction in the number of necessary measurements. By coupling this measurement caching with a threshold that determines whether a given term is to be measured based on its associated scalar coefficient, we observe a further reduction in the number of circuit implementations while allowing for tunable accuracy.

arXiv comment11 pages, 7 figures. Submitted to the Focus Issue on Quantum Chemistry in Quantum Science and Technology. Added Ref. 19 (v2)

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