arXiv subjects

Shane McFarthing

Publications and source records attributed to Shane McFarthing.

5 recordsLinked to original sources

arXiv2026

Noise-Resilient Quantum Chemistry with Half the Qubits

Sample-based quantum diagonalization (SQD) offers a powerful route to accurate quantum chemistry on noisy intermediate-scale quantum (NISQ) devices by combining quantum sampling with classical diagonalization. Here we introduce HSQD, a novel half-qubit SQD approach that halves the qubit requirement for simulating a chemical system and drastically reduces overall circuit depth and gate counts, suppressing hardware noise. When modeling the dissociation of the nitrogen molecule with a (10e, 26o) active space, HSQD matches the accuracy of SQD on IBM quantum hardware using only half the number of qubits and 40% fewer measurements. We further enhance HSQD with a heat-bath configuration interaction (HCI) inspired selection of the samples, forming HCI-HSQD. This yields sub-millihartree accuracy across the N2 potential energy surface and produces subspaces up to 39% smaller than those from classical HCI, showing a significant improvement in the compactness of the ground-state representation. Finally, we demonstrate the scalability of HCI-HSQD using iron-sulfur clusters, reaching active spaces of up to (54e, 36o) while using only half as many qubits as the original SQD. For these systems, HCI-HSQD reduces SQD energy errors by up to 76% for [2Fe-2S] and 26% for [4Fe-4S], while also reducing subspace sizes, halving measurement requirements, and eliminating expensive post-processing. Together, these results establish half-qubit SQD as a noise-resilient and resource-efficient pathway toward practical quantum advantage in strongly correlated chemistry.

quant-ph↗

arXiv2026

Extending the Handover-Iterative VQE to Challenging Strongly Correlated Systems: $N_2$ and Fe-S Cluster

Accurately describing strongly correlated electronic systems remains a central challenge in quantum chemistry, as electron-electron interactions give rise to complex many-body wavefunctions that are difficult to capture with conventional approximations. Classical wavefunction-based approaches, such as the Semistochastic Heat-bath Configuration Interaction (SHCI) and the Density Matrix Renormalization Group (DMRG), currently define the state of the art, systematically converging toward the Full Configuration Interaction (FCI) limit, but at a rapidly increasing computational cost. Quantum computing algorithms promise to alleviate this scaling bottleneck by leveraging entanglement and superposition to represent correlated states more compactly. We introduced the Handover-Iterative Variational Quantum Eigensolver (HI-VQE) as a practical quantum computing algorithm with an iterative "handover" mechanism that dynamically exchanges information between quantum and classical computers, even using Noisy Intermediate-Scale Quantum (NISQ) computers. In this work, we extend the HI-VQE to benchmark two prototypical strongly correlated systems, the nitrogen molecule $N_2$ and iron-sulfur (Fe-S) cluster, which serve as stringent tests for both classical and quantum electronic-structure methods. By comparing HI-VQE results against Heat-bath Configuration Interaction (HCI) benchmarks, we assess its accuracy, scalability, and ability to capture multireference correlation effects. Achieving quantitative agreement on these canonical systems demonstrates a viable pathway toward quantum-enhanced simulations of complex bioinorganic molecules, catalytic mechanisms, and correlated materials.

quant-ph↗

arXiv2025

HIVQE: Handover Iterative Variational Quantum Eigensolver for Efficient Quantum Chemistry Calculations

A novel hybrid quantum-classical approach has been developed to efficiently address the multireference quantum chemistry problem. The Handover Iterative Variational Quantum Eigensolver (HiVQE) is designed to accurately estimate ground-state wavefunctions by leveraging both quantum and classical computing resources. In this framework, noisy intermediate-scale quantum (NISQ) hardwares efficiently explore electron configurations, while classical computers compute the corresponding wavefunction without the effect of noise of NISQ computer, ensuring both accuracy and computational efficiency. By generating compact yet chemically accurate wavefunctions, HiVQE advances quantum chemistry simulations and facilitates the discovery of novel materials. This approach demonstrates significant potential for overcoming the limitations of classical methods in strongly correlated electronic systems.

quant-ph↗

arXiv2024

QAOA Performance in Noisy Devices: The Effect of Classical Optimizers and Ansatz Depth

The Quantum Approximate Optimization Algorithm (QAOA) is a variational quantum algorithm for Near-term Intermediate-Scale Quantum computers (NISQ) providing approximate solutions for combinatorial optimiz\-ation problems. The QAOA utilizes a quantum-classical loop, consisting of a quantum ansatz and a classical optimizer, to minimize some cost function, computed on the quantum device. This paper presents an investigation into the impact of realistic noise on the classical optimizer and the determination of optimal circuit depth for the Quantum Approximate Optimization Algorithm (QAOA) in the presence of noise. We find that, while there is no significant difference in the performance of classical optimizers in a state vector simulation, the Adam and AMSGrad optimizers perform best in the presence of shot noise. Under the conditions of real noise, the SPSA optimizer, along with ADAM and AMSGrad, emerge as the top performers. The study also reveals that the quality of solutions to some 5 qubit minimum vertex cover problems increases for up to around six layers in the QAOA circuit, after which it begins to decline. This analysis shows that increasing the number of layers in the QAOA in an attempt to increase accuracy may not work well in a noisy device.

quant-ph↗

arXiv2023

Classical Ensembles of Single-Qubit Quantum Variational Circuits for Classification

The quantum asymptotically universal multi-feature (QAUM) encoding architecture was recently introduced and showed improved expressivity and performance in classifying pulsar stars. The circuit uses generalized trainable layers of parameterized single-qubit rotation gates and single-qubit feature encoding gates. Although the improvement in classification accuracy is promising, the single-qubit nature of this architecture, combined with the circuit depth required for accuracy, limits its applications on NISQ devices due to their low coherence times. This work reports on the design, implementation, and evaluation of ensembles of single-qubit QAUM classifiers using classical bagging and boosting techniques. We demonstrate an improvement in validation accuracy for pulsar star classification. We find that this improvement is not problem-specific as we observe consistent improvements for the MNIST Digits and Wisconsin Cancer datasets. We also observe that the boosting ensemble achieves an acceptable level of accuracy with only a small amount of training, while the bagging ensemble achieves higher overall accuracy with ample training time. This shows that classical ensembles of single-qubit circuits present a new approach for certain classification problems.

quant-ph↗