arXiv subjects

Xiaoxia Cai

Publications and source records attributed to Xiaoxia Cai.

16 recordsLinked to original sources

arXiv2026

Perturbative Variational Quantum Eigensolver via Reduced Density Matrices

Current noisy intermediate-scale quantum (NISQ) devices remain limited in their ability to perform accurate quantum chemistry simulations due to restricted numbers of high-fidelity qubits and short coherence times. To overcome these challenges, we introduce a reduced density matrix (RDM)-based perturbative variational quantum eigensolver (VQE) framework that augments active-space VQE with perturbation theory to recover electron correlation beyond the active space without increasing the qubit count or variational circuit depth. We formulate a fully coupled approach (VQE-PTs) and a diagonal approximation (VQE-PT). The former retains couplings among orthonormalized perturbers, whereas the latter neglects these couplings to simplify the classical post-processing. Numerical simulations of HF, N$_2$, and F$_2$ show that VQE-PTs provides a robust formulation across different molecular systems, while VQE-PT offers an efficient approximation. We further experimentally implement VQE-PT on the Quafu superconducting quantum processor for F$_2$, achieving a mean absolute error of 1.2 millihartree along the potential energy surface after error mitigation. These results demonstrate perturbative VQE as a practical framework for incorporating dynamic correlation in quantum chemistry simulations.

quant-ph↗

arXiv2026

Enhanced Neural Quantum State via Annealed Gradient Descent

Neural quantum states offer expressive representations of quantum many-body wave functions, yet their practical accuracy can be limited by stochastic optimization rather than representational capacity. Here we identify a finite-sample instability, termed subspace trapping, in which physically important configurations become strongly underestimated, remain absent from successive sampling batches and receive insufficient gradient feedback. This self-reinforcing loss of sampled support can confine optimization to an effective subspace and produce apparently stationary states above the true ground state energy. To address this problem, we introduce annealed gradient descent (AGD), a sampling-aware update with annealing factor that temporarily increases the relative contribution of sampled low-probability configurations while limiting the dominance of high-probability ones. We establish the connection between finite-sample support loss and effective subspace optimization, and then evaluate the method across molecular systems, one and two-dimensional $J_1$-$J_2$ models. Annealed gradient descent suppresses metastable trapping, preserves physically relevant configurations and enables compact neural quantum states to attain chemical accuracy and competitive state-of-the-art performance. These results establish AGD as a lightweight complement to expressive neural architectures, improved sampling strategies for scalable quantum many-body optimization.

quant-ph↗

arXiv2026

False Positives Raised by Quantum Readout Error Mitigation

Quantum readout error mitigation is essential for noisy intermediate-scale quantum devices to achieve reliable data. The conventional approaches, conflating initialization errors with measurement errors, not only suppress the influence of measurement errors, but also strengthen that of initialization errors, which is a systematic bias grows exponentially with the qubit number. Here, we have proved that this effect causes severe fidelity overestimation for all stabilizer states and might lead to false positives in large-scale entangled state characterization. Similarly, the results from algorithms like the variational quantum eigensolver and time evolution also deviate negatively, and cover up other errors in the quantum circuit. These findings highlight the critical need for rigorous benchmarking and careful management of initialization errors. Consequently, we establish an upper bound for the tolerable initialization error rate to ensure effective error mitigation at a given system scale.

quant-ph↗

arXiv2026

Universal Analog Quantum Simulation

Analog quantum simulators emulate complex many-body dynamics through native continuous-time evolution under hardware-defined interactions. Yet once a platform is specified, its interaction structure is largely fixed by the underlying hardware, restricting the Hamiltonians that can be realized and limiting programmability. Here we introduce universal analog quantum simulation (UAQS), a hybrid framework that systematically expands the range of accessible quantum evolutions within a given analog platform. UAQS employs optimized continuous-time control fields to engineer target dynamics directly, avoiding decomposition into discrete gate sequences. By preserving native analog evolution while extending the set of achievable Hamiltonians, UAQS transforms fixed-interaction analog devices into programmable simulators. Numerical studies on representative architectures, including superconducting circuits and Rydberg-atom arrays, show that UAQS accurately reproduces non-trivial many-body dynamics beyond the intrinsic interaction structure of the hardware. These results establish UAQS as a practical route toward programmable analog quantum simulation.

quant-ph↗

arXiv2026

A unified framework for efficient quantum simulation of nonlinear spectroscopy

Nonlinear spectroscopy is a cornerstone of quantum science, providing unique access to multi-point correlations, quantum coherence, and couplings that are invisible to linear methods. However, classical simulation of these phenomena is fundamentally limited by the exponential growth of the Hilbert space, and practical quantum algorithms for the nonlinear regime have remained largely unexplored. Here, we present a unified quantum algorithmic framework for computing $n$-th order nonlinear spectroscopies. By reformulating multi-time responses as a weighted sum of expectation values at finite pump amplitudes via a generalized parameter shift rule, our approach bypasses the costly evaluation of high-order commutators and time-dependent operator expansions. This reformulation enables efficient execution via real-time evolution on current quantum hardware, ensuring inherent noise resilience. We validate the framework on IBM's superconducting quantum processors, successfully obtain higher-order response functions of a 12-qubit XXZ spin-chain. Furthermore, the versatility of our method is demonstrated by resolving quasi-particle excitation spectra in spin-liquids and identifying interaction-induced cross-peaks in atomic systems. Our results establish a practical and scalable pathway for probing complex quantum dynamics on near-term quantum devices, extending the reach of quantum simulation into the nonlinear domain.

quant-ph↗

arXiv2025

Computing n-time correlation functions without ancilla qubits

The $n$-time correlation function is pivotal for establishing connections between theoretical predictions and experimental observations of a quantum system. Conventional methods for computing $n$-time correlation functions on quantum computers, such as the Hadamard test, generally require an ancilla qubit that controls the entire system -- an approach that poses challenges for digital quantum devices with limited qubit connectivity, as well as for analog quantum platforms lacking controlled operations. Here, we introduce a method to compute $n$-time correlation functions using only unitary evolutions on the system of interest, thereby eliminating the need for ancillas and the control operations. This approach substantially relaxes hardware connectivity requirements for digital processors and enables more practical measurements of $n$-time correlation functions on analog platforms. We demonstrate our protocol on IBM quantum hardware up to 12 qubits to measure the single-particle spectrum of the Schwinger model and the out-of-time-order correlator in the transverse-field Ising model. In the demonstration, we further introduce an error mitigation procedure based on signal processing that integrates signal filtering and correlation analysis, and successfully reproduces the noiseless simulation results from the noisy hardware. Our work highlights a route to exploring complex quantum many-body correlation functions in practice, even in the presence of realistic hardware limitations and noise.

quant-ph↗

arXiv2025

Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure

In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and excited states. Quantum computing offers promising potential for calculating PESs that are intractable for classical computers. However, its realistic application poses significant challenges to the development of quantum algorithms that are sufficiently general to enable efficient and precise PES calculations across chemical systems with diverse properties, as well as to seamlessly adapt existing NAMD theories to quantum computing. In this work, we introduce a quantum-adapted extension to the Landau-Zener-Surface-Hopping (LZSH) NAMD. This extension incorporates curvature-driven hopping corrections that protect the population evolution while maintaining the efficiency gained from avoiding the computation of non-adiabatic couplings (NACs), as well as preserving the trajectory independence that enables parallelization. Furthermore, to ensure the high-precision PESs required for surface hopping dynamics, we develop a sub-microhartree-accurate PES calculation protocol. This protocol supports active space selection, enables parallel acceleration either on quantum or classical clusters, and demonstrates adaptability to diverse chemical systems - including the charged H3+ ion and the C2H4 molecule, a prototypical multi-reference benchmark. This work paves the way for practical application of quantum computing in NAMD, showcasing the potential of parallel simulation on quantum-classical heterogeneous clusters for ab-initio computational chemistry.

physics.chem-ph↗

arXiv2025

Cavity Optomechanical Probe of Gravity Between Massive Mechanical Oscillators

Exploring gravitational interactions between objects with small masses has become increasingly timely. Concurrently, oscillators with masses ranging between milligrams and grams in cavity optomechanical systems sparked interest for probing gravity, and even investigating gravity within macroscopic quantum systems. Here we present a measurement scheme for probing gravity in a microwave optomechanical setup that incorporates periodic gravitational modulation between the test mass and the driven source mass at the milligram scale. Optomechanically induced transparency (OMIT) can be utilized to sense the gravitational interactions between test masses and source masses. Specifically, the relative variation in the height of the OMIT peak, expressed as $|1 + re^{iϕ}|^2 - 1$, where $r$ represents the ratio of the amplitude of the gravitational driving force to the radiation pressure force of the probe tone, and $ϕ$ denotes their phase difference, can reach up to 2.3\% under plausible experimental conditions. This work may facilitate cavity-optomechanical probing of gravitational coupling between milligram-scale mechanical oscillators, a mass regime where quantum and gravitational effects converge.

quant-ph↗

arXiv2025

Cosmic-ray-induced correlated errors in superconducting qubit array

Correlated errors may devastate quantum error corrections that are necessary for the realization of fault-tolerant quantum computation. Recent experiments with superconducting qubits indicate that they can arise from quasiparticle (QP) bursts induced by cosmic-ray muons and γ-rays. Here, we use charge-parity jump and bit flip for monitoring QP bursts and two muon detectors in the dilution refrigerator for detecting muon events. We directly observe QP bursts leading to correlated errors that are induced solely by muons and separate the contributions of muons and γ-rays. We further investigate the dynamical process of QP burst and the impact of QP trapping on correlated errors and particle detection. The proposed method, which monitors multiqubit simultaneous charge-parity jumps, has high sensitivity to QP burst and may find applications for the detection of cosmic-ray particles, low-mass dark matter, and far-infrared photons.

quant-ph↗

arXiv2024

Quantum computation of conical intersections on a programmable superconducting quantum processor

Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schrödinger equation within the active space on classical computers. While quantum computing offers a potential solution, its feasibility in studying CIs, particularly on real quantum hardware, remains largely unexplored. Here, we present the first successful realization of a hybrid quantum-classical state-average complete active space self-consistent field method based on the variational quantum eigensolver (VQE-SA-CASSCF) on a superconducting quantum processor. This approach is applied to investigate CIs in two prototypical systems - ethylene (C2H4) and triatomic hydrogen (H3). We illustrate that VQE-SA-CASSCF, coupled with ongoing hardware and algorithmic enhancements, can lead to a correct description of CIs on existing quantum devices. These results lay the groundwork for exploring the potential of quantum computing to study CIs in more complex systems in the future.

quant-ph↗

arXiv2024

Quantum Compiling with Reinforcement Learning on a Superconducting Processor

To effectively implement quantum algorithms on noisy intermediate-scale quantum (NISQ) processors is a central task in modern quantum technology. NISQ processors feature tens to a few hundreds of noisy qubits with limited coherence times and gate operations with errors, so NISQ algorithms naturally require employing circuits of short lengths via quantum compilation. Here, we develop a reinforcement learning (RL)-based quantum compiler for a superconducting processor and demonstrate its capability of discovering novel and hardware-amenable circuits with short lengths. We show that for the three-qubit quantum Fourier transformation, a compiled circuit using only seven CZ gates with unity circuit fidelity can be achieved. The compiler is also able to find optimal circuits under device topological constraints, with lengths considerably shorter than those by the conventional method. Our study exemplifies the codesign of the software with hardware for efficient quantum compilation, offering valuable insights for the advancement of RL-based compilers.

quant-ph↗

arXiv2024

Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices. In this protocol, we combine an correlation energy-based active orbital selection, an effective Hamiltonian from the driven similarity renormalization group (DSRG) method, and a noise-resilient wavefunction ansatz. Such a combination gives a quantum resource-efficient way to accurately simulate chemical systems. The power of this protocol is demonstrated by numerical results for systems with up to tens of atoms. Modeling of a Diels-Alder (DA) reaction is also performed on a cloud-based superconducting quantum computer. These results represent an important step forward in realizing quantum utility in the NISQ era.

quant-ph↗

arXiv2024

Leveraging junk information to enhance the quantum error mitigation

Noise in quantum information processing poses a significant obstacle to achieving precise results. Quantum error mitigation techniques are crucial for improving the accuracy of experimental expectation values in this process. In the experiments, it is commonly observed that some measured events violate certain principles, such as symmetry constraints. These events can be considered junk information and should be discarded in a post-selection process. In this work, we introduce a quantum error mitigation method named Self-Trained Quantum Noise Filter (SQNF), which leverages the junk information to differentiate errors from the experimental population distributions, thereby aiming to approximate the error-free distribution. Our numerical results demonstrate that the proposed method can significantly reduce the infidelity of population distributions compared to the traditional post-selection method. Notably, the infidelity reduction is achieved without additional experimental resource consumption. Our method is scalable and applicable to multi-qubit computing systems.

quant-ph↗

arXiv2023

Performing SU($d$) operations and rudimentary algorithms in a superconducting transmon qudit for $d=3$ and $d=4$

Quantum computation architecture based on $d$-level systems, or qudits, has attracted considerable attention recently due to their enlarged Hilbert space. Extensive theoretical and experimental studies have addressed aspects of algorithms and benchmarking techniques for qudit-based quantum computation and quantum information processing. Here, we report a physical realization of qudit with upto 4 embedded levels in a superconducting transmon, demonstrating high-fidelity initialization, manipulation, and simultaneous multi-level readout. In addition to constructing SU($d$) operations and benchmarking protocols for quantum state tomography, quantum process tomography, and randomized benchmarking etc, we experimentally carry out these operations for $d=3$ and $d=4$. Moreover, we perform prototypical quantum algorithms and observe outcomes consistent with expectations. Our work will hopefully stimulate further research interest in developing manipulation protocols and efficient applications for quantum processors with qudits.

quant-ph↗

arXiv2022

Variational Quantum Computation of Molecular Linear Response Properties on a Superconducting Quantum Processor

Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical computers. While quantum computers hold the promise to solve this problem more efficiently in the long run, existing quantum algorithms requiring deep quantum circuits are infeasible for near-term noisy quantum processors. Here, we introduce a pragmatic variational quantum response (VQR) algorithm for response properties, which circumvents the need for deep quantum circuits. Using this algorithm, we report the first simulation of linear response properties of molecules including dynamic polarizabilities and absorption spectra on a superconducting quantum processor. Our results indicate that a large class of important dynamical properties such as Green's functions are within the reach of near-term quantum hardware using this algorithm in combination with suitable error mitigation techniques.

quant-ph↗

arXiv2020

Quantum computation of molecular response properties

Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical simulation techniques in quantum chemistry are hampered by the exponential growth of the many-electron Hilbert space as the system size increases. In this work, we propose an algorithm for computing linear and nonlinear molecular response properties on quantum computers, by first reformulating the target property into a symmetric expression more suitable for quantum computation via introducing a set of auxiliary quantum states, and then determining these auxiliary states via solving the corresponding linear systems of equations on quantum computers. On one hand, we prove that using the quantum linear system algorithm [Harrow et al., Phys. Rev. Lett. 103, 150502 (2009)] as a subroutine the proposed algorithm scales only polynomially in the system size instead of the dimension of the exponentially large Hilbert space, and hence achieves an exponential speedup over existing classical algorithms. On the other hand, we introduce a variational hybrid quantum-classical variant of the proposed algorithm, which is more practical for near-term quantum devices.

physics.chem-ph↗