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Gaussian process (GP) regression is a non-parametric, Bayesian framework to approximate complex models. Standard GP regression can lead to an unbounded model in which some points can take infeasible values. We introduce a new GP method that enforces the physical constraints in a probabilistic manner. This GP model is trained by the quantum-inspired Hamiltonian Monte Carlo (QHMC). QHMC is an efficient way to sample from a broad class of distributions. Unlike the standard Hamiltonian Monte Carlo algorithm in which a particle has a fixed mass, QHMC allows a particle to have a random mass matrix with a probability distribution. Introducing the QHMC method to the inequality and monotonicity constrained GP regression in the probabilistic sense, our approach improves the accuracy and reduces the variance in the resulting GP model. According to our experiments on several datasets, the proposed approach serves as an efficient method as it accelerates the sampling process while maintaining the accuracy, and it is applicable to high dimensional problems., Comment: 21 pages, 17 figures and 6 tables

Solving linear systems is at the foundation of many algorithms. Recently, quantum linear system algorithms (QLSAs) have attracted great attention since they converge to a solution exponentially faster than classical algorithms in terms of the problem dimension. However, low-complexity circuit implementations of the oracles assumed in these QLSAs constitute the major bottleneck for practical quantum speed-up in solving linear systems. In this work, we focus on the application of QLSAs for linear systems that are expressed as a low rank tensor sums, which arise in solving discretized PDEs. Previous works uses modified Krylov subspace methods to solve such linear systems with a per-iteration complexity being polylogarithmic of the dimension but with no guarantees on the total convergence cost. We propose a quantum algorithm based on the recent advances on adiabatic-inspired QLSA and perform a detailed analysis of the circuit depth of its implementation. We rigorously show that the total complexity of our implementation is polylogarithmic in the dimension, which is comparable to the per-iteration complexity of the classical heuristic methods.

The rapid integration of renewable energy resources presents formidable challenges in managing power grids. While advanced computing and machine learning techniques offer some solutions for accelerating grid modeling and simulation, there remain complex problems that classical computers cannot effectively address. Quantum computing, a promising technology, has the potential to fundamentally transform how we manage power systems, especially in scenarios with a higher proportion of renewable energy sources. One critical aspect is solving large-scale linear systems of equations, crucial for power system applications like power flow analysis, for which the Harrow-Hassidim-Lloyd (HHL) algorithm is a well-known quantum solution. However, HHL quantum circuits often exhibit excessive depth, making them impractical for current Noisy-Intermediate-Scale-Quantum (NISQ) devices. In this paper, we introduce a versatile framework, powered by NWQSim, that bridges the gap between power system applications and quantum linear solvers available in Qiskit. This framework empowers researchers to efficiently explore power system applications using quantum linear solvers. Through innovative gate fusion strategies, reduced circuit depth, and GPU acceleration, our simulator significantly enhances resource efficiency. Power flow case studies have demonstrated up to a eight-fold speedup compared to Qiskit Aer, all while maintaining comparable levels of accuracy., Comment: 5 pages, 5 figures

In this paper, we propose a novel approach to solving optimization problems by reformulating the optimization problem into a dynamical system, followed by the adaptive spectral Koopman (ASK) method. The Koopman operator, employed in our approach, approximates the evolution of an ordinary differential equation (ODE) using a finite number of eigenfunctions and eigenvalues. We begin by providing a brief overview of the Koopman operator and the ASK method. Subsequently, we adapt the ASK method for solving a general optimization problem. Moreover, we provide an error bound to aid in understanding the performance of the proposed approach, marking the initial step in a more comprehensive numerical analysis. Experimentally, we demonstrate the applicability and accuracy of our method across a diverse range of optimization problems, including min-max problems. Our approach consistently yields smaller gradient norms and higher success rates in finding critical points compared to state-of-the-art gradient-based methods. We also observe the proposed method works particularly well when the dynamical properties of the system can be effectively modeled by the system's behaviors in a neighborhood of critical points.

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they also introduce challenges. These challenges include addressing the barren plateau and ensuring the accuracy of the ans\"{a}tze, which often manifest as constrained optimization problems. In this work, we explore the interconnection between constrained optimization and generalized eigenvalue problems through \textcolor{black}{the Unitary Coupled Cluster (UCC) excitation generators. These generators often serve as building blocks constituting the ans\"{a}tze in variational quantum eigensolver (VQE) and adaptive derivative-assembled pseudo-Trotter VQE (ADAPT-VQE) simulations. Here, inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body generating functions, projecting the system Hamiltonian into a practical working subspace. This approach results in a generalized eigenvalue problem that provides rigorous lower bounds to VQE/ADAPT-VQE energies, effectively bypassing issues related to barren plateaus and heuristic numerical minimizers typical in standard VQE methods. Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems efficiently and cost-effectively. The effective Hamiltonian generated by our approach also supports the computation of excited states and dynamic properties, setting the stage for more advanced quantum simulations in chemistry.

This article aims to study the Lorentz/U(1) gauge symmetry-breaking electrodynamics in the framework of the Standard-Model Extension and analyze the Hamiltonian structure for the theory with a specific dimension $d\leq 4$ of Lorentz breaking operators. For this purpose, we consider a general quadratic action of the modified electrodynamics with Lorentz/gauge-breaking operators and calculate the number of independent components of the operators at different dimensions in gauge invariance and breaking. With this general action, we then analyze how the Lorentz/gauge symmetry-breaking can change the Hamiltonian structure of the theories by considering Lorentz/gauge-breaking operators with dimension $d\leq 4$ as examples. We show that the Lorentz-breaking operators with gauge invariance do not change the classes of the constraints of the theory and the number of the physical degrees of freedom of the standard Maxwell's electrodynamics. When the U(1) gauge symmetry-breaking operators are present, the theories in general lack first-class constraint and have one additional physical degree of freedom, compared to the standard Maxwell's electrodynamics., Comment: 13 pages; v2: version to be published in Chinese Physics C

Nonlinearity presents a significant challenge in problems involving dynamical systems, prompting the exploration of various linearization techniques, including the well-known Carleman Linearization. In this paper, we introduce the Koopman Spectral Linearization method tailored for nonlinear autonomous dynamical systems. This innovative linearization approach harnesses the Chebyshev differentiation matrix and the Koopman Operator to yield a lifted linear system. It holds the promise of serving as an alternative approach that can be employed in scenarios where Carleman linearization is traditionally applied. Numerical experiments demonstrate the effectiveness of this linearization approach for several commonly used nonlinear dynamical systems., Comment: 17 pages, 7 figures

The precise measurement of the W boson mass is closely related to the contributions of new physics (NP), which can significantly constrain the parameter space of NP models, particularly those with an additional $U(1)$ local gauge group. The inclusion of a new $Z'$ gauge boson and gauge couplings in these models can contribute to the oblique parameters $S$, $T$, $U$ and W boson mass at tree level. Taking into account the effects of kinetic mixing, we calculate and analyze the oblique parameters $S$, $T$, $U$ and W boson mass in such NP models in this study. It is found that the kinetic mixing effects can make significant contributions to the W boson mass, which can satisfy the recently measured W boson mass at CDF II or ATLAS by choosing appropriate values of gauge coupling constants and extra $U(1)$ group charges of leptons or scalar doublets. In addition, if the leptonic Yukawa couplings are invariant under the extra $U(1)$ local gauge group, these contributions can be eliminated by redefining the gauge boson fields through eliminating the neutral currents involving charged leptons, even with nonzero kinetic mixing effects., Comment: 11 pages, 2 figures

In this paper, we introduce a new family of orthogonal systems, termed as the M\"{u}ntz ball polynomials (MBPs), which are orthogonal with respect to the weight function: $\|x\|^{2\theta+2\mu-2} (1-\|x\|^{2\theta})^{\alpha}$ with the parameters $\alpha>-1, \mu>- 1/2$ and $\theta>0$ in the $d$-dimensional unit ball $x\in {\mathbb B}^d=\big\{x\in\mathbb{R}^d: r=\|x\|\leq1\big\}$. We then develop efficient and spectrally accurate MBP spectral-Galerkin methods for singular eigenvalue problems including degenerating elliptic problems with perturbed ellipticity and Schr\"odinger's operators with fractional potentials. We demonstrate that the use of such non-standard basis functions can not only tailor to the singularity of the solutions but also lead to sparse linear systems which can be solved efficiently., Comment: 22 pages, 7 figures

The one-loop contributions to the flavor-changing neutral current decays of the top quark into a light quark and a gauge boson or Higgs boson, namely $t\rightarrow qV,qh$, with $q$ being $u$ or $c$, and $V$ being $\gamma$, $g$, or $Z$, are analyzed in this study within the framework of the minimal R-symmetric supersymmetric standard model. The charginos in this model have been separated into two sets, i.e., $\chi$-chargino and $\rho$-chargino. The numerical results reveal that gluino or $\rho$-chargino predominantly dictate the predictions for BR($t\rightarrow qV,qh$), while the impact of neutralino or $\chi$-chargino contributions is insignificant. By incorporating the constraints imposed by the squark mixing parameters from $\bar{B}\rightarrow X_s\gamma$ and $B^0_{d,s}\rightarrow \mu^+\mu^-$, the theoretical predictions for BR($t\rightarrow qg$) can be significantly augmented to approximately $\mathcal O(10^{-5}-10^{-6})$. On the other hand, the values of BR($t\rightarrow q\gamma,qZ,qh$) are predicted to be at least four orders of magnitude below the current experimental limits., Comment: 26 pages,8 figures

Quantum linear system algorithms (QLSAs) have the potential to speed up algorithms that rely on solving linear systems. Interior Point Methods (IPMs) yield a fundamental family of polynomial-time algorithms for solving optimization problems. IPMs solve a Newton linear system at each iteration to find the search direction, and thus QLSAs can potentially speed up IPMs. Due to the noise in contemporary quantum computers, such quantum-assisted IPM (QIPM) only allows an inexact solution for the Newton linear system. Typically, an inexact search direction leads to an infeasible solution. In our work, we propose an Inexact-Feasible QIPM (IF-QIPM) and show its advantage in solving linearly constrained quadratic optimization problems. We also apply the algorithm to $\ell_1$-norm soft margin support vector machine (SVM) problems and obtain the best complexity regarding dependence on dimension. This complexity bound is better than any existing classical or quantum algorithm that produces a classical solution.

This paper discusses quantum algorithms for the generator coordinate method (GCM) that can be used to benchmark molecular systems. The GCM formalism defined by exponential operators with exponents defined through generators of the Fermionic U(N) Lie algebra (Thouless theorem) offers a possibility of probing large sub-spaces using low-depth quantum circuits. In the present studies, we illustrate the performance of the quantum algorithm for constructing a discretized form of the Hill-Wheeler equation for ground and excited state energies. We also generalize the standard GCM formulation to multi-product extension that when collective paths are properly probed, can systematically introduce higher rank effects and provide elementary mechanisms for symmetry purification when generator states break the spatial or spin symmetries. The GCM quantum algorithms also can be viewed as an alternative to existing variational quantum eigensolvers, where multi-step classical optimization algorithms are replaced by a single-step procedure for solving the Hill-Wheeler eigenvalue problem.

In the study of subsurface seismic imaging, solving the acoustic wave equation is a pivotal component in existing models. The advancement of deep learning enables solving partial differential equations, including wave equations, by applying neural networks to identify the mapping between the inputs and the solution. This approach can be faster than traditional numerical methods when numerous instances are to be solved. Previous works that concentrate on solving the wave equation by neural networks consider either a single velocity model or multiple simple velocity models, which is restricted in practice. Instead, inspired by the idea of operator learning, this work leverages the Fourier neural operator (FNO) to effectively learn the frequency domain seismic wavefields under the context of variable velocity models. We also propose a new framework paralleled Fourier neural operator (PFNO) for efficiently training the FNO-based solver given multiple source locations and frequencies. Numerical experiments demonstrate the high accuracy of both FNO and PFNO with complicated velocity models in the OpenFWI datasets. Furthermore, the cross-dataset generalization test verifies that PFNO adapts to out-of-distribution velocity models. Moreover, PFNO has robust performance in the presence of random noise in the labels. Finally, PFNO admits higher computational efficiency on large-scale testing datasets than the traditional finite-difference method. The aforementioned advantages endow the FNO-based solver with the potential to build powerful models for research on seismic waves., Comment: 26 pages, 17 figures

This paper applies an idea of adaptive momentum for the nonlinear conjugate gradient to accelerate optimization problems in sparse recovery. Specifically, we consider two types of minimization problems: a (single) differentiable function and the sum of a non-smooth function and a differentiable function. In the first case, we adopt a fixed step size to avoid the traditional line search and establish the convergence analysis of the proposed algorithm for a quadratic problem. This acceleration is further incorporated with an operator splitting technique to deal with the non-smooth function in the second case. We use the convex $\ell_1$ and the nonconvex $\ell_1-\ell_2$ functionals as two case studies to demonstrate the efficiency of the proposed approaches over traditional methods.

The adaptive spectral Koopman (ASK) method was introduced to numerically solve autonomous dynamical systems that lay the foundation of numerous applications across different fields in science and engineering. Although ASK achieves high accuracy, it is computationally more expensive for multi-dimensional systems compared with conventional time integration schemes like Runge-Kutta. In this work, we combine the sparse grid and ASK to accelerate the computation for multi-dimensional systems. This sparse-grid-based ASK (SASK) method uses the Smolyak structure to construct multi-dimensional collocation points as well as associated polynomials that are used to approximate eigenfunctions of the Koopman operator of the system. In this way, the number of collocation points is reduced compared with using the tensor product rule. We demonstrate that SASK can be used to solve partial differential equations based-on their semi-discrete forms. Numerical experiments illustrate that SASK balances the accuracy with the computational cost, and hence accelerates ASK., Comment: 21 pages, 5 figures

Dynamical systems have a wide range of applications in mechanics, electrical engineering, chemistry, and so on. In this work, we propose the adaptive spectral Koopman (ASK) method to solve nonlinear autonomous dynamical systems. This novel numerical method leverages the spectral-collocation (i.e., pseudo-spectral) method and properties of the Koopman operator to obtain the solution of a dynamical system. Specifically, this solution is represented as a linear combination of the multiplication of Koopman operator's eigenfunctions and eigenvalues, and these eigenpairs are approximated by the spectral method. Unlike conventional time evolution algorithms such as Euler's scheme and the Runge-Kutta scheme, ASK is mesh-free, and hence is more flexible when evaluating the solution. Numerical experiments demonstrate high accuracy of ASK for solving one-, two- and three-dimensional dynamical systems., Comment: 31 pages, 13 figures

In this work we aim to develop a unified mathematical framework and a reliable computational approach to model the brittle fracture in heterogeneous materials with variability in material microstructures, and to provide statistic metrics for quantities of interest, such as the fracture toughness. To depict the material responses and naturally describe the nucleation and growth of fractures, we consider the peridynamics model. In particular, a stochastic state-based peridynamic model is developed, where the micromechanical parameters are modeled by a finite-dimensional random vector, or a combination of random variables truncating the Karhunen-Lo\`{e}ve decomposition or the principle component analysis (PCA). To solve this stochastic peridynamic problem, probabilistic collocation method (PCM) is employed to sample the random field representing the micromechanical parameters. For each sample, the deterministic peridynamic problem is discretized with an optimization-based meshfree quadrature rule. We present rigorous analysis for the proposed scheme and demonstrate its convergence for a number of benchmark problems, showing that it sustains the asymptotic compatibility spatially and achieves an algebraic or sub-exponential convergence rate in the random space as the number of collocation points grows. Finally, to validate the applicability of this approach on real-world fracture problems, we consider the problem of crystallization toughening in glass-ceramic materials, in which the material at the microstructural scale contains both amorphous glass and crystalline phases. The proposed stochastic peridynamic solver is employed to capture the crack initiation and growth for glass-ceramics with different crystal volume fractions, and the averaged fracture toughness are calculated. The numerical estimates of fracture toughness show good consistency with experimental measurements.