Shortcuts for Adiabatic and Variational Algorithms in Molecular Simulation

Abstract:Quantum algorithms offer a promising route toward computational advantage, but current implementations remain constrained by limited coherence and gate errors, making circuit complexity and noise sensitivity critical considerations. Here, we develop a shortcuts-to-adiabaticity strategy for molecular ground-state preparation and apply it to both digitized adiabatic quantum computing and the variational quantum eigensolver. In the adiabatic framework, we construct an approximate counterdiabatic (CD) Hamiltonian using a nested-commutator expansion. For the molecular systems considered, the CD correction accelerates state preparation and improves energy convergence in the fast-evolution regime, enabling a target accuracy to be reached with a lower implemented-operator count. In the variational setting, we introduce the adiabatic gauge ansatz ($\mbox{AGA}$), obtained by promoting the Pauli-string components generated by the approximate adiabatic gauge potential (AGP) to independent variational generators. We further propose a reduced variant, $\mbox{AGAR}$, that retains only Pauli generators with weight not larger than two, substantially reducing the ansatz size while maintaining competitive accuracy over the regimes considered. Benchmarks on $\mathrm{LiH}$ and $\mathrm{BeH}_2$ show that the proposed ansätze achieve accuracies competitive with established approaches such as UCCSD. Experiments on the \texttt{IBM\_basquecountry} superconducting quantum processor, together with simulations under depolarizing noise, show that the reduced CD-inspired ansatz yields smaller energy discrepancies than UCCSD under the noise conditions considered. Overall, our results demonstrate how AGP-inspired operator structures can be used to balance accuracy and implementation cost in molecular simulations on current noise-limited quantum hardware.

arXiv:2407.20957 [quant-ph]

(or arXiv:2407.20957v2 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2407.20957 Focus to learn more arXiv-issued DOI via DataCite

https://doi.org/10.1103/rpnt-v9mr Focus to learn more DOI(s) linking to related resources

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