We present a shadow-tomography-enhanced nonorthogonal quantum eigensolver (NOQE) for more efficient and accurate electronic structure calculations on near-term quantum devices. By integrating shadow tomography into the NOQE, the measurement cost scales linearly rather than quadratically with the number of reference states, while also reducing the required qubits and circuit depth by half. This approach enables extraction of all matrix elements via randomized measurements and classical postprocessing. We analyze its sample complexity and show that, for small systems, it remains constant in the high-precision regime, while for larger systems, it scales linearly with the system size. We further apply shadow-based error mitigation to suppress noise-induced bias without increasing quantum resources. Demonstrations on the hydrogen molecule in the strongly correlated regime achieve chemical accuracy under realistic noise, showing that our method is both resource-efficient and noise-resilient for practical quantum chemistry simulations in the near term.
We present a shadow-tomography-enhanced nonorthogonal quantum eigensolver (NOQE) for more efficient and accurate electronic structure calculations on near-term quantum devices. By integrating shadow tomography into the NOQE, the measurement cost scales linearly rather than quadratically with the number of reference states, while also reducing the required qubits and circuit depth by half. This approach enables extraction of all matrix elements via randomized measurements and classical postprocessing. We analyze its sample complexity and show that, for small systems, it remains constant in the high-precision regime, while for larger systems, it scales linearly with the system size. We further apply shadow-based error mitigation to suppress noise-induced bias without increasing quantum resources. Demonstrations on the hydrogen molecule in the strongly correlated regime achieve chemical accuracy under realistic noise, showing that our method is both resource-efficient and noise-resilient for practical quantum chemistry simulations in the near term.
Measurement overhead and hardware noise present fundamental obstacles to the practical realization of quantum algorithms on near-term quantum devices. In many quantum applications, the dominant computational cost arises from repeated measurements needed to extract accurate information and from handling noise effects. This dissertation develops a unified framework for efficient measurement and error mitigation in quantum algorithms.In this work, measurement is treated as a controllable and designable component across hardware, algorithmic, and statistical levels, rather than as a fixed final step. By tailoring measurement schemes and estimators, we show that substantial reductions in measurement cost can be achieved without sacrificing accuracy. This approach is developed and validated across multiple settings, from hardware-level randomized measurement implementations to algorithm-level molecular energy estimation.At the hardware level, we investigate randomized measurement schemes based on photonic metasurfaces. We find that the device itself naturally realizes the required family of measurement bases without repeated active optical reconfiguration, providing an efficient platform for randomized measurements. We analyze the effect of realistic measurement noise and develop calibration-based error mitigation techniques that suppress noise-induced bias. Numerical studies show that this approach enables accurate estimation of state properties under realistic measurement noise.At the algorithmic level, we investigate measurement-efficient quantum eigen solvers through the Non-Orthogonal Quantum Eigensolver (NOQE). We develop a detailed implementation framework for NOQE, including circuit construction and simplification, analysis of measurement complexity, and resource estimation. Building on this understanding, we incorporate randomized measurements as an alternative to standard Hadamard-test-based schemes and develop shadow-tomography-enhanced variants of NOQE that significantly reduce circuit complexity and qubit requirements while maintaining favorable sample complexity. Shadow-based error mitigation methods, including shadow distillation, further improve robustness against noise.Finally, we investigate a more fundamental redesign of the NOQE measurement task by reformulating matrix-element estimation as a quantum amplitude estimation problem. By integrating iterative quantum amplitude estimation into the NOQE framework, we replace the original incoherent sampling-based estimation with coherent information accumulation through amplitude amplification and achieve near-Heisenberg scaling in measurement complexity, improving on the standard sampling-based methods. Numerical results for molecular energy estimation demonstrate that this approach reaches chemical accuracy with fewer queries than the original NOQE.Overall, this dissertation shows that measurement overhead is not a fixed limitation, but a resource bottleneck that can be identified and reduced at multiple levels in quantum applications. Across the settings studied here, improvements are achieved at different layers, including hardware-aware randomized measurements, algorithm-level redesign of measurement protocols, estimator-level error mitigation, and statistical improvements based on coherent information accumulation. Taken together, these results provide a unified framework for understanding and reducing measurement cost under realistic noise, and offer practical guidance for the design of quantum algorithms on near-term quantum devices.
Quantum subspace diagonalization methods are promising algorithms for quantum chemistry on near-term quantum computers. These methods can estimate low-lying energies of molecular systems using shallow quantum circuits, at the cost of many circuit repetitions to estimate the projected matrix elements. Errors in these matrix elements can be converted into much larger eigenvalue errors by an ill-conditioned overlap matrix. We study this bottleneck for the nonorthogonal quantum eigensolver (NOQE), which constructs a compact multireference subspace from dressed unrestricted Hartree-Fock states. We prove a finite-shot perturbation bound showing that, after overlap thresholding, the eigenvalue sensitivity is controlled by the condition number of the retained overlap matrix rather than by a worst-case dimension factor. With a scalable thresholding scheme, the upper bound on the per-matrix-element shot count required to reach a target accuracy scales as O(M), improving on the previously known O(M3) bound, where M is the number of reference states. Numerical experiments on hydrogen chains and rings suggest that, in practice, the measurement cost of structured NOQE instances can grow even more slowly than this linear bound.
The Non-Orthogonal Quantum Eigensolver (NOQE) provides an accurate framework for electronic-structure calculations, but the estimation of its Hamiltonian and overlap matrix elements relies on sampling and requires O(1/ε2) circuit repetitions to achieve additive precision ε. Here, we reformulate this matrix-element estimation step as a collection of amplitude-estimation tasks and integrate iterative quantum amplitude estimation into the NOQE workflow. The resulting protocol achieves near-Heisenberg query complexity O(1/ε) for these estimation tasks, by replacing incoherent statistical averaging with coherent amplitude amplification. We present explicit circuit constructions and the corresponding implementation procedure. Numerical simulations for the electronic states of the hydrogen molecule show that the proposed method reaches chemical accuracy with substantially fewer total queries than the original sampling-based protocol. Overall, this work provides a measurement-efficient route to high-precision energy estimation and illustrates how sampling-limited quantum algorithms can be systematically reformulated to leverage quantum coherence and achieve lower measurement costs.
Quantum state tomography is a fundamental task in quantum information science, enabling detailed characterization of correlations, entanglement, and electronic structure in quantum systems. However, its exponential measurement and computational demands limit scalability, motivating efficient alternatives such as classical shadows, which enable accurate prediction of many observables from randomized measurements. In this work, we introduce a bi-objective semidefinite programming approach for constrained shadow tomography, designed to reconstruct the two-particle reduced density matrix (2-RDM) from noisy or incomplete shadow data. By integrating N-representability constraints and nuclear-norm regularization into the optimization, the method builds an N-representable 2-RDM that balances fidelity to the shadow measurements with energy minimization. This unified framework mitigates noise and sampling errors while enforcing physical consistency in the reconstructed states. Numerical and hardware results demonstrate that the approach significantly improves accuracy, noise resilience, and scalability, providing a robust foundation for physically consistent fermionic state reconstruction in realistic quantum simulations.
A balanced description of both static and dynamic correlations in electronic systems with nearly degenerate low-lying states presents a challenge for multiconfigurational methods on classical computers.We present here a quantum algorithm utilizing the action of correlating cluster operators to provide highquality wave-function ansätze employing a nonorthogonal multireference basis that captures a significant portion of the exact wave function in a highly compact manner and that allows computation of the resulting energies and wave functions at polynomial cost with a quantum computer.This enables a significant improvement over the corresponding classical nonorthogonal solver, which incurs an exponential cost when evaluating off-diagonal matrix elements between the ansatz states and is therefore intractable.We implement the nonorthogonal quantum eigensolver (NOQE) here with an efficient ansatz parametrization inspired by classical quantum chemistry methods that succeed in capturing significant amounts of electronic correlation accurately.Crucially, we avoid the need to perform any optimization of the ansatz on the quantum device.By taking advantage of such classical approaches, NOQE provides a flexible, compact, and rigorous description of both static and dynamic electronic correlation, making it an attractive method for the calculation of electronic states of a wide range of molecular systems.
As a hybrid quantum-classical algorithm, the variational quantum eigensolver is widely applied in quantum chemistry simulations, especially in computing the electronic structure of complex molecular systems. However, on existing noisy intermediate-scale quantum devices, some factors such as quantum decoherence, measurement errors, and gate operation imprecisions are unavoidable. To overcome these challenges, this study proposes an efficient noise-mitigating variational quantum eigensolver for accurate computation of molecular ground state energies in noisy environments. We design the quantum circuit with reference to the structure of matrix product states and utilize it to pre-train the circuit parameters, which ensures circuit stability and mitigates fluctuations caused by initialization. We also employ zero-noise extrapolation to mitigate quantum noise and combine it with neural networks to improve the accuracy of the noise-fitting function, which significantly eliminates noise interference. Furthermore, we implement an intelligent grouping strategy for measuring Hamiltonian Pauli strings, which not only reduces measurement errors but also improves sampling efficiency. We perform numerical simulations to solve the ground state energy of the H4molecule by using MindSpore Quantum framework, and the results demonstrate that our algorithm can constrain noise errors within the range of O(10−2)∼O(10−1), outperforming mainstream variational quantum eigensolvers. This work provides a new strategy for high-precision quantum chemistry calculations on near-term noisy quantum hardware.