Variational quantum algorithm based on Lagrange polynomial encoding to solve differential equations

Variational quantum algorithms (VQAs) are promising hybrid quantum-classical methods designed to leverage the computational advantages of quantum computing while mitigating the limitations of current noisy intermediate-scale quantum (NISQ) hardware. Although VQAs have been demonstrated as proofs of concept, their practical utility in solving real-world problems—and whether quantum-inspired classical algorithms can match their performance—remains an open question. We present a novel application of the variational quantum linear solver (VQLS) and its classical neural quantum states-based counterpart, the variational neural linear solver (VNLS), as key components within a minimum map Newton solver for a complementarity-based rigid-body contact model. We demonstrate using the VNLS that our solver accurately simulates the dynamics of rigid spherical bodies during collision events. These results suggest that quantum and quantum-inspired linear algebra algorithms can serve as viable alternatives to standard linear algebra solvers for modelling certain physical systems.This article is part of the theme issue ‘Numerical analysis, spectral graph theory, orthogonal polynomials and quantum algorithms’.

Circuit-based quantum computing (CBQC), also known as the gate model, is currently regarded as the leading paradigm for performing quantum computation and has garnered widespread interest due to its relatively better-established implementation and close intuitive resemblance to classical computation. However, an alternative model that solely utilizes single-qubit measurements on entangled states to perform computation, namely the measurement-based quantum computing (MBQC), has started to attract further research interest as it is deemed more naturally suited for certain quantum hardware architectures, though its actual implementation remains largely underexplored. Recently, there have been preliminary efforts to characterize the specific regimes in which MBQC may potentially be more advantageous compared to CBQC. Nevertheless, a more systematic assessment is necessary to assess the suitability of each model across a broader range of more practical cases. In this work, we present a detailed comparative analysis of CBQC and MBQC, beginning with reviewing the theoretical foundations of each model before highlighting its distinguishing features that set the two paradigms apart. Furthermore, building on previous work, we propose a generalized regime analysis that more accurately captures the conditions under which a given quantum algorithm is more favorably executed in MBQC or CBQC. Subsequently, we identify critical parameters that likely determine whether a quantum algorithm is better suited to CBQC or MBQC, categorizing detailed key factors and performance metrics into layers of quantum computation. Next, we propose a decision flow that, given specific hardware constraints and algorithm requirements, guides the selection to the most appropriate model, discussing suitability in two representative worked examples of quantum algorithm applications: Quantum Fourier Transform (QFT) and Variational Quantum Algorithm (VQE). Last, we discuss the potential to combine both models as a hybrid approach to leverage the best of both worlds and explore its benefits for practical quantum computing applications.

Quantum machine learning stands out as one of the most promising applications of quantum computing, widely believed to possess potential quantum advantages. In the era of noisy intermediate-scale quantum, the scale and quality of quantum computers are limited, and quantum algorithms based on fault-tolerant quantum computing paradigms cannot be experimentally verified in the short term. The variational quantum algorithm design paradigm can better adapt to the practical characteristics of noisy quantum hardware and is currently one of the most promising solutions. However, variational quantum algorithms, due to their highly entangled nature, encounter the phenomenon known as the “barren plateau” during the optimization and training processes, making effective optimization challenging. This paper addresses this challenging issue by researching a variational quantum neural network optimization method based on collective intelligence algorithms. The aim is to overcome optimization difficulties encountered by traditional methods such as gradient descent. We study two typical applications of using quantum neural networks: random 2D Hamiltonian ground state solving and quantum phase recognition. We find that the collective intelligence algorithm shows a better optimization compared to gradient descent. The solution accuracy of ground energy and phase classification is enhanced, and the optimization iterations are also reduced. We highlight that the collective intelligence algorithm has great potential in tackling the optimization of variational quantum algorithms.

Variational quantum algorithms (VQAs) can potentially solve practical problems using contemporary Noisy Intermediate Scale Quantum (NISQ) computers. VQAs find near-optimal solutions in the presence of qubit errors by classically optimizing a loss function computed by parameterized quantum circuits. However, developing and testing VQAs is challenging due to the limited availability of quantum hardware, their high error rates, and the significant overhead of classical simulations. Furthermore, VQA researchers must pick the right initialization for circuit parameters, utilize suitable classical optimizer configurations, and deploy appropriate error mitigation methods. Unfortunately, these tasks are done in an ad-hoc manner today, as there are no software tools to configure and tune the VQA hyperparameters.

We introduce a method for solving combinatorial optimization problems on digital quantum computers, where we incorporate auxiliary counterdiabatic (CD) terms into the adiabatic Hamiltonian, while integrating bias terms derived from an iterative digitized counterdiabatic quantum algorithm. We call this protocol bias-field digitized counterdiabatic quantum optimization (BF-DCQO). Designed to effectively tackle large-scale combinatorial optimization problems, BF-DCQO demonstrates resilience against the limitations posed by the restricted coherence times of current quantum processors and shows clear enhancement even in the presence of noise. Additionally, our purely quantum approach eliminates the dependency on classical optimization required in hybrid classical-quantum schemes, thereby circumventing the trainability issues often associated with variational quantum algorithms. Through the analysis of an all-to-all connected general Ising spin-glass problem, we exhibit a polynomial scaling enhancement in ground-state success probability compared to traditional DCQO and finite-time adiabatic quantum optimization methods. Furthermore, it achieves scaling improvements in ground-state success probabilities, increasing by up to two orders of magnitude, and offers an average 1.3× better approximation ratio than the quantum approximate optimization algorithm for the problem sizes studied. We validate these findings through experimental implementations on both trapped-ion quantum computers and superconducting processors, tackling a maximum weighted independent set problem with 36 qubits and a spin glass on a heavy-hexagonal lattice with 100 qubits, respectively. These results mark a significant advancement in gate-based quantum computing, employing a fully quantum algorithmic approach.

Coherent control errors, for which ideal Hamiltonians are perturbed by unknown multiplicative noise terms, are a major obstacle for reliable quantum computing. In this paper we present a framework for analyzing the robustness of quantum algorithms against coherent control errors using Lipschitz bounds. We derive worst-case fidelity bounds which show that the resilience against coherent control errors is mainly influenced by the norms of the Hamiltonians generating the individual gates. These bounds are explicitly computable even for large circuits and they can be used to guarantee fault tolerance via threshold theorems. Moreover, we apply our theoretical framework to derive a guideline for robust quantum algorithm design and transpilation, which amounts to reducing the norms of the Hamiltonians. Using the three-qubit quantum Fourier transform as an example application, we demonstrate that this guideline targets robustness more effectively than existing ones based on circuit depth or gate count. Furthermore, we apply our framework to study the effect of parameter regularization in variational quantum algorithms. The practicality of the theoretical results is demonstrated via implementations in simulation and on a quantum computer.

The growing intersection of quantum computing and operations research (OR) has opened new avenues for solving high-dimensional optimization problems that remain computationally intractable under classical paradigms. This study presents a systematic mapping and critical evaluation of both quantum and quantum-inspired optimization algorithms, with a particular focus on their scalability, convergence efficiency, and applicability to large-scale operations research challenges. Through a structured review of contemporary literature and empirical implementations, the research categorizes existing algorithms into key families—such as quantum annealing, variational quantum algorithms (VQAs), and hybrid quantum–classical frameworks—while identifying trends in algorithmic performance across industrial logistics, network design, and resource allocation models. The systematic mapping process was conducted collaboratively, emphasizing transparent data collection, inclusion–exclusion criteria, and reproducible methodology following evidence-based review standards. Critical evaluation highlighted the need for unified performance metrics, improved hybridization strategies, and enhanced interpretability in quantum-inspired heuristics. The research also provided valuable insight into refining methodological rigor, including bibliometric analysis, coding frameworks, and academic presentation of findings. Ultimately, this work contributes to the ongoing dialogue between quantum computation and operations research, demonstrating how quantum-enhanced optimization can accelerate decision-making processes in complex, data-intensive environments.

This work studies pulse based variational quantum algorithms (VQAs), which are designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. In contrast to more standard gate based methods, pulse based methods aim to directly optimize the laser pulses interacting with the qubits, instead of using some parametrized gate based circuit. Using the mathematical formalism of optimal control, these laser pulses are optimized. This method has been used in quantum computing to optimize pulses for quantum gate implementations, but has only recently been proposed for full optimization in VQAs. Pulse based methods have several advantages over gate based methods such as faster state preparation, simpler implementation and more freedom in moving through the state space. Based on these ideas, we present the development of a novel adjoint based variational method. This method can be tailored towards and applied in neutral atom quantum computers. This method of pulse based variational quantum optimal control is able to approximate molecular ground states of simple molecules up to chemical accuracy and is able to compete with the gate based variational quantum eigensolver in terms of total number of quantum evaluations. The total evolution time T and the form of the control Hamiltonian Hc are important factors in the convergence behavior to the ground state energy, both having influence on the quantum speed limit and the controllability of the system.

Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly bound intermolecular and noncovalently bonded regime, however, has remained largely unexplored. In this work, we develop a coarse-grained representation of the electronic response that is ideally suited for determining the ground state of weakly interacting molecules using a VQA. We require qubit numbers that grow linearly with the number of molecules and derive scaling behavior for the number of circuits and measurements required, which compare favorably to traditional variational quantum eigensolver methods. We demonstrate our method on IBM superconducting quantum processors and show its capability to resolve the dispersion energy as a function of separation for a pair of nonpolar molecules---thereby establishing a means by which quantum computers can model Van der Waals interactions directly from zero-point quantum fluctuations. Within this coarse-grained approximation, we conclude that current-generation quantum hardware is capable of probing energies in this weakly bound but nevertheless chemically ubiquitous and biologically important regime. Finally, we perform experiments on simulated and real quantum computers for systems of three, four, and five oscillators as well as oscillators with anharmonic onsite binding potentials; the consequences of the latter are unexamined in large systems using classical computational methods but can be incorporated here with low computational overhead.

For solving the Poisson equation it is usually possible to discretize it into solving the corresponding linear system $Ax=b$. Variational quantum algorithms (VQAs) for \textcolor{red}{the discreted} Poisson equation have been studied before. We give a VQA based on the banded Toeplitz systems for solving the Poisson equation with respect to the structural features of matrix $A$. In detail, we decompose the matrix $A$ and $A^2$ into a linear combination of the corresponding banded Toeplitz matrix and sparse matrices with only a few non-zero elements. For the one-dimensional Poisson equation with different boundary conditions and the $d$-dimensional Poisson equation with Dirichlet boundary conditions, \textcolor{red}{the number of decomposition terms is less than the work in [Phys. Rev. A108, 032418 (2023)]}. Based on the decomposition of the matrix, we design quantum circuits that \textcolor{red}{evaluate efficiently} the cost function. \textcolor{red}{Additionally, numerical simulation verifies the feasibility of the proposed algorithm. In the end,} the VQAs for linear systems of equations and matrix–vector multiplications with $K$-banded Teoplitz matrix $T_n^K$ \textcolor{red}{are} given, where $T_n^K\in R^{n\times n}$ and $K\in O(ploy\log n)$.

Solving problems related to planning and operations of large-scale power systems is challenging on classical computers due to their inherent nature as mixed-integer and nonlinear problems. Quantum computing provides new avenues to approach these problems. We develop a hybrid quantum-classical algorithm for the Unit Commitment (UC) problem in power systems which aims at minimizing the total cost while optimally allocating generating units to meet the hourly demand of the power loads. The hybrid algorithm combines a variational quantum algorithm (VQA) with a classical Benders-type heuristic. The resulting algorithm computes approximate solutions to UC in three stages: i) a collection of UC vectors capable meeting the power demand with lowest possible operating costs is generated based on VQA; ii) a classical sequential least squares programming (SLSQP) routine is leveraged to find the optimal power level corresponding to a predetermined number of candidate vectors; iii) in the last stage, the approximate solution of UC along with generating units power level combination is given. To demonstrate the effectiveness of the presented method, three different systems with 3 generating units, 10 generating units, and 26 generating units were tested for different time periods. In addition, convergence of the hybrid quantum-classical algorithm for select time periods is proven out on IonQ's Forte system.

Quantum Computing and Artificial Intelligence (AI) are two transformative paradigms whose convergence holds immense potential to reshape computational science. This chapter explores the foundational principles of quantum computation and machine learning, emphasizing their interplay in addressing classically intractable problems. A systematic exposition of key quantum algorithms, such as Shor's factoring algorithm, Grover's algorithm, and the Variational Quantum Eigensolver (VQE), and particular focus is placed on variational quantum algorithms (VQAs), which have emerged as central tools in the NISQ era due to their hybrid quantum-classical nature. The experimental investigation conducted through VQE demonstrates the capability of expectation value minimization for approximating ground-state energies, with fidelity analysis offering insight into the accuracy and stability of the method. The chapter concludes with a discussion of open challenges and outlines future research directions, emphasizing error mitigation, algorithmic innovation, and the co-design of hardware and software.

Even a minor boost in solving combinatorial optimization problems can greatly benefit multiple industries. Quantum computers, with their unique information processing capabilities, hold promise for delivering such enhancements. The filtering variational quantum eigensolver (F-VQE) is a variational hybrid quantum algorithm designed to solve combinatorial optimization problems on existing quantum computers with limited qubit number, connectivity, and fidelity. In this work we employ instantaneous quantum polynomial circuits as our parameterized quantum circuits. We propose a hardware-efficient implementation that respects limited qubit connectivity and show that they halve the number of circuits necessary to evaluate the gradient with the parameter-shift rule. To assess the potential of this protocol in the context of combinatorial optimization, we conduct extensive numerical analysis. We compare the performance against three classical baseline algorithms on weighted MaxCut and the asymmetric traveling salesperson problem (ATSP). We employ noiseless simulators for problems encoded on 13–29 qubits, and up to 37 qubits on the IBMQ real quantum devices. The ATSP encoding employed reduces the number of qubits and avoids the need of constraints compared to the standard quadratic unconstrained binary optimization/Ising model. Despite some observed positive signs, we conclude that significant development is necessary for a practical advantage with F-VQE.

Advances in quantum simulator technology are increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially with respect to the number of qubits; furthermore, in a variational quantum algorithm, the large number of repeated runs by classical optimization is also a heavy load. This problem has been addressed by preparing numerous computing nodes or simulation frameworks that operate effectively. This study aimed to accelerate quantum simulation using two newly proposed methods: to efficiently utilize limited computational resources by adjusting the ratio of the MPI and distributed processing parallelism corresponding to the target problem settings and to slim down the Hamiltonian by considering the effect of accuracy on the calculation result. Ground-state energy calculations of a fermionic model were performed using a variational quantum eigensolver (VQE) on an HPC cluster with up to 1024 FUJITSU Processor A64FX connected to each other by InfiniBand; the processor is also used on supercomputer Fugaku. We achieved 200 times higher speed over VQE simulations and demonstrated 32 qubits ground-state energy calculations in acceptable time. This result indicates that > 30 qubit state vector simulations can be realistically utilized for further research on variational quantum algorithms.

Variational quantum algorithms (VQAs) optimize the parameters θ of a parametrized quantum circuit V(θ) to minimize a cost function C. While VQAs may enable practical applications of noisy quantum computers, they are nevertheless heuristic methods with unproven scaling. Here, we rigorously prove two results, assuming V(θ) is an alternating layered ansatz composed of blocks forming local 2-designs. Our first result states that defining C in terms of global observables leads to exponentially vanishing gradients (i.e., barren plateaus) even when V(θ) is shallow. Hence, several VQAs in the literature must revise their proposed costs. On the other hand, our second result states that defining C with local observables leads to at worst a polynomially vanishing gradient, so long as the depth of V(θ) is {mathcal{O}}(mathrm{log},n). Our results establish a connection between locality and trainability. We illustrate these ideas with large-scale simulations, up to 100 qubits, of a quantum autoencoder implementation.