arXiv subjects

Xiaosi Xu

Publications and source records attributed to Xiaosi Xu.

At least 19 recordsLinked to original sources

arXiv2026

Quantum computing for effective nuclear lattice model

Nuclear lattice effective field theory has become an important framework for quantum many-body calculations in nuclear physics, yet its classical implementation remains increasingly challenging for more general interactions and larger systems. In this work, we develop a quantum-computing framework for a three-dimensional nuclear lattice model. We construct a variational quantum eigensolver framework and systematically compare the Jordan-Wigner and Gray code encodings. Our analysis shows that for the few-body systems considered here, Gray code combined with symmetry reduction yields a substantially more compact qubit representation. Based on this framework, we perform numerical studies for $^{2}\mathrm{H}$, $^{3}\mathrm{H}$, and $^{4}\mathrm{He}$ on finite lattices. The calculated ground-state energies exhibit a clear approach toward the corresponding experimental binding energies as the lattice size increases. These results provide a proof-of-principle foundation for future quantum simulations of nuclear many-body problems.

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

Obtaining Accurate Ground-State Properties on Near-term Quantum Devices

Accurate ground-state calculations on noisy quantum computers are fundamentally limited by restricted ansatz expressivity and unavoidable hardware errors. We introduce a hybrid-quantum classical framework that simultaneously addresses these challenges. Our method systematically purifies noisy two electron reduced density matrices from quantum devices by enforcing N-representability conditions through efficient semidefinite programming, guided by a norm-based distance constraint to the experimental data. To implement this constraint, we develop a hardware efficient calibration protocol based on Clifford circuits. We demonstrate near full configuration interaction accuracy for ground-state energies of H2, LiH, and H4, and compute precise scattering intensities for C6H8 on noisy hardware. This approach surpasses conventional methods by simultaneously overcoming both ansatz limitations and hardware noise, establishing a scalable route to quantum advantage and marking a critical step toward reliable simulations of complex molecularnsystems on noisy devices.

quant-ph↗

arXiv2025

Quantum-enhanced Green's function Monte Carlo for excited states of nuclear shell model

We present a hybrid quantum-classical Green's function Monte Carlo (GFMC) algorithm for estimating the excited states of the nuclear shell model. The conventional GFMC method, widely used to find the ground state of a quantum many-body system, is plagued by the sign problem, which leads to an exponentially increasing variance with the growth of system size and evolution time. This issue is typically mitigated by applying classical constraints but at the cost of introducing bias. Our approach uses quantum subspace diagonalization (QSD) on a quantum computer to prepare a quantum trial state, replacing the classical trial state in the GFMC process. We also incorporated a modified classical shadow technique in the implementation of QSD to optimize quantum resource utilization. Besides, we extend our hybrid GFMC algorithm to find the excited states of a given quantum system. Numerical results suggest our method largely enhances accuracy in determining excited state energies, offering an improvement over the conventional method.

quant-ph↗

arXiv2025

Quantum-enhanced neural networks for quantum many-body simulations

Neural quantum states (NQS) have gained prominence in variational quantum Monte Carlo methods in approximating ground-state wavefunctions. Despite their success, they face limitations in optimization, scalability, and expressivity in addressing certain problems. In this work, we propose a quantum-neural hybrid framework that combines parameterized quantum circuits with neural networks to model quantum many-body wavefunctions. This approach combines the efficient sampling and optimization capabilities of autoregressive neural networks with the enhanced expressivity provided by quantum circuits. Numerical simulations demonstrate the scalability and accuracy of the hybrid ansatz in spin systems and quantum chemistry problems. Our results reveal that the hybrid method achieves notably lower relative energy compared to standalone NQS. These findings underscore the potential of quantum-neural hybrid methods for tackling challenging problems in quantum many-body simulations.

quant-ph↗

arXiv2024

Measurement-efficient quantum Krylov subspace diagonalisation

The Krylov subspace methods, being one category of the most important classical numerical methods for linear algebra problems, can be much more powerful when generalised to quantum computing. However, quantum Krylov subspace algorithms are prone to errors due to inevitable statistical fluctuations in quantum measurements. To address this problem, we develop a general theoretical framework to analyse the statistical error and measurement cost. Based on the framework, we propose a quantum algorithm to construct the Hamiltonian-power Krylov subspace that can minimise the measurement cost. In our algorithm, the product of power and Gaussian functions of the Hamiltonian is expressed as an integral of the real-time evolution, such that it can be evaluated on a quantum computer. We compare our algorithm with other established quantum Krylov subspace algorithms in solving two prominent examples. To achieve an error comparable to that of the classical Lanczos algorithm at the same subspace dimension, our algorithm typically requires orders of magnitude fewer measurements than others. Such an improvement can be attributed to the reduced cost of composing projectors onto the ground state. These results show that our algorithm is exceptionally robust to statistical fluctuations and promising for practical applications.

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↗

arXiv2024

Shadow-based quantum subspace algorithm for the nuclear shell model

In recent years, researchers have been exploring the applications of noisy intermediate-scale quantum (NISQ) computation in various fields. One important area in which quantum computation can outperform classical computers is the ground state problem of a many-body system, e.g., the nucleus. However, using a quantum computer in the NISQ era to solve a meaningful-scale system remains a challenge. To calculate the ground energy of nuclear systems, we propose a new algorithm that combines classical shadow and subspace diagonalization techniques. Our subspace is composed of matrices, with the basis of the subspace being the classical shadow of the quantum state. We test our algorithm on nuclei described by Cohen-Kurath shell model and USD shell model. We find that the accuracy of the results improves as the number of shots increases, following the Heisenberg scaling.

quant-ph↗

arXiv2023

Maximising Quantum-Computing Expressive Power through Randomised Circuits

In the noisy intermediate-scale quantum era, variational quantum algorithms (VQAs) have emerged as a promising avenue to obtain quantum advantage. However, the success of VQAs depends on the expressive power of parameterised quantum circuits, which is constrained by the limited gate number and the presence of barren plateaus. In this work, we propose and numerically demonstrate a novel approach for VQAs, utilizing randomised quantum circuits to generate the variational wavefunction. We parameterize the distribution function of these random circuits using artificial neural networks and optimize it to find the solution. This random-circuit approach presents a trade-off between the expressive power of the variational wavefunction and time cost, in terms of the sampling cost of quantum circuits. Given a fixed gate number, we can systematically increase the expressive power by extending the quantum-computing time. With a sufficiently large permissible time cost, the variational wavefunction can approximate any quantum state with arbitrary accuracy. Furthermore, we establish explicit relationships between expressive power, time cost, and gate number for variational quantum eigensolvers. These results highlight the promising potential of the random-circuit approach in achieving a high expressive power in quantum computing.

quant-ph↗

arXiv2023

Quantum algorithms for optimal effective theory of many-body systems

A common situation in quantum many-body physics is that the underlying theories are known but too complicated to solve efficiently. In such cases one usually builds simpler effective theories as low-energy or large-scale alternatives to the original theories. Here the central tasks are finding the optimal effective theories and proving their equivalence to the original theories. Recently quantum computing has shown the potential of solving quantum many-body systems by exploiting its inherent parallelism. It is thus an interesting topic to discuss the emergence of effective theories and design efficient tools for finding them based on the results from quantum computing. As the first step towards this direction, in this paper, we propose two approaches that apply quantum computing to find the optimal effective theory of a quantum many-body system given its full Hamiltonian. The first algorithm searches the space of effective Hamiltonians by quantum phase estimation and amplitude amplification. The second algorithm is based on a variational approach that is promising for near-future applications.

quant-ph↗

arXiv2023

Quantum-assisted Monte Carlo algorithms for fermions

Quantum computing is a promising way to systematically solve the longstanding computational problem, the ground state of a many-body fermion system. Many efforts have been made to realise certain forms of quantum advantage in this problem, for instance, the development of variational quantum algorithms. A recent work by Huggins et al. reports a novel candidate, i.e. a quantum-classical hybrid Monte Carlo algorithm with a reduced bias in comparison to its fully-classical counterpart. In this paper, we propose a family of scalable quantum-assisted Monte Carlo algorithms where the quantum computer is used at its minimal cost and still can reduce the bias. By incorporating a Bayesian inference approach, we can achieve this quantum-facilitated bias reduction with a much smaller quantum-computing cost than taking empirical mean in amplitude estimation. Besides, we show that the hybrid Monte Carlo framework is a general way to suppress errors in the ground state obtained from classical algorithms. Our work provides a Monte Carlo toolkit for achieving quantum-enhanced calculation of fermion systems on near-term quantum devices.

quant-ph↗

arXiv2023

A resource-efficient quantum-classical hybrid algorithm for energy gap evaluation

Estimating the eigenvalue or energy gap of a Hamiltonian H is vital for studying quantum many-body systems. Particularly, many of the problems in quantum chemistry, condensed matter physics, and nuclear physics investigate the energy gap between two eigenstates. Hence, how to efficiently solve the energy gap becomes an important motive for researching new quantum algorithms. In this work, we propose a hybrid non-variational quantum algorithm that uses the Monte Carlo method and real-time Hamiltonian simulation to evaluate the energy gap of a general quantum many-body system. Compared to conventional approaches, our algorithm does not require controlled real-time evolution, thus making its implementation much more experimental-friendly. Since our algorithm is non-variational, it is also free from the "barren plateaus" problem. To verify the efficiency of our algorithm, we conduct numerical simulations for the Heisenberg model and molecule systems on a classical emulator.

quant-ph↗

arXiv2023

A Herculean task: Classical simulation of quantum computers

In the effort to develop useful quantum computers simulating quantum machines with conventional computing resources is a key capability. Such simulations will always face limits preventing the emulation of quantum computers of substantial scale but by pushing the envelope as far as possible through optimal choices of algorithms and hardware the value of the simulator tool is maximized. This work reviews the state-of-the-art numerical simulation methods i.e. the classical algorithms that emulate quantum computer evolution under specific operations. We focus on the mainstream state-vector and tensor-network paradigms while briefly mentioning alternative methods. Moreover we review the diverse applications of simulation across different facets of quantum computer development such as understanding the fundamental difference between quantum and classical computations exploring algorithm design spaces for quantum advantage predicting quantum processor performance at the design stage and characterizing fabricated devices efficiently for fast iterations. This review complements recent surveys on today's tools and implementations here we seek to acquaint the reader with an essential understanding of the theoretical basis of classical simulations detailed discussions on the advantages and limitations of different methods and the demands and challenges arising from practical use cases.

quant-ph↗

arXiv2022

Quantum algorithms for Schrieffer-Wolff transformation

The Schrieffer-Wolff transformation aims to solve degenerate perturbation problems and give an effective Hamiltonian that describes the low-energy dynamics of the exact Hamiltonian in the low-energy subspace of unperturbed Hamiltonian. This unitary transformation decoupling the low-energy and high-energy subspaces for the transformed Hamiltonian can be realized by quantum circuits. We give a fully quantum algorithm for realizing the SW transformation. We also propose a hybrid quantum-classical algorithm for finding the effective Hamiltonian on NISQ hardware, where a general cost function is used to indicate the decoupling degree. Numerical simulations without or with noise and experiments on quantum computer ibmq_manila are implemented for a Heisenberg chain model. Our results verify the algorithm and show its validity on near-term quantum computers.

quant-ph↗

arXiv2021

Variational algorithms for linear algebra

Quantum algorithms have been developed for efficiently solving linear algebra tasks. However, they generally require deep circuits and hence universal fault-tolerant quantum computers. In this work, we propose variational algorithms for linear algebra tasks that are compatible with noisy intermediate-scale quantum devices. We show that the solutions of linear systems of equations and matrix-vector multiplications can be translated as the ground states of the constructed Hamiltonians. Based on the variational quantum algorithms, we introduce Hamiltonian morphing together with an adaptive ansatz for efficiently finding the ground state, and show the solution verification. Our algorithms are especially suitable for linear algebra problems with sparse matrices, and have wide applications in machine learning and optimisation problems. The algorithm for matrix multiplications can be also used for Hamiltonian simulation and open system simulation. We evaluate the cost and effectiveness of our algorithm through numerical simulations for solving linear systems of equations. We implement the algorithm on the IBM quantum cloud device with a high solution fidelity of 99.95%.

quant-ph↗

arXiv2021

Variational circuit compiler for quantum error correction

Quantum error correction is vital for implementing universal quantum computing. A key component is the encoding circuit that maps a product state of physical qubits into the encoded multipartite entangled logical state. Known methods are typically not 'optimal' either in terms of the circuit depth (and therefore the error burden) or the specifics of the target platform, i.e. the native gates and topology of a system. This work introduces a variational compiler for efficiently finding the encoding circuit of general quantum error correcting codes with given quantum hardware. Focusing on the noisy intermediate scale quantum regime, we show how to systematically compile the circuit following an optimising process seeking to minimise the number of noisy operations that are allowed by the noisy quantum hardware or to obtain the highest fidelity of the encoded state with noisy gates. We demonstrate our method by deriving novel encoders for logic states of the five qubit code and the seven qubit Steane code. We describe ways to augment the discovered circuits with error detection. Our method is applicable quite generally for compiling the encoding circuits of quantum error correcting codes.

quant-ph↗

arXiv2019

Mitigating Coherent Noise Using Pauli Conjugation

Coherent noise can be much more damaging than incoherent (probabilistic) noise in the context of quantum error correction. One solution is to use twirling to turn coherent noise into incoherent Pauli channels. In this Article, we show that some of the coherence of the noise channel can actually be used to improve its logical fidelity by simply sandwiching the noise with a chosen pair of Pauli gates, which we call Pauli conjugation. Using the optimal Pauli conjugation, we can achieve a higher logical fidelity than using twirling and doing nothing. We devise a way to search for the optimal Pauli conjugation scheme and apply it to Steane code, 9-qubit Shor code and distance-3 surface code under global coherent $Z$ noise. The optimal conjugation schemes show improvement in logical fidelity over twirling while the weights of the conjugation gates we need to apply are lower than the average weight of the twirling gates. In our example noise and codes, the concatenated threshold obtained using conjugation is consistently higher than the twirling threshold and can be up to 1.5 times higher than the original threshold where no mitigation is applied. Our simulations show that Pauli conjugation can be robust against gate errors. With the help of logical twirling, the undesirable coherence in the noise channel can be removed and the advantages of conjugation over twirling can persist as we go to multiple rounds of quantum error correction.

quant-ph↗

arXiv2019

A high threshold code for modular hardware with asymmetric noise

We consider an approach to fault tolerant quantum computing based on a simple error detecting code operating as the substrate for a conventional surface code. We develop a customised decoder to process the information about the likely location of errors, obtained from the error detect stage, with an advanced variant of the minimum weight perfect matching algorithm. A threshold gate-level error rate of 1.42% is found for the concatenated code given highly asymmetric noise. This is superior to the standard surface code and remains so as we introduce a significant component of depolarising noise; specifically, until the latter is 70% the strength of the former. Moreover, given the asymmetric noise case, the threshold rises to 6.24% if we additionally assume that local operations have 20 times higher fidelity than long range gates. Thus for systems that are both modular and prone to asymmetric noise our code structure can be very advantageous.

quant-ph↗