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A Posteriori Error Estimates for Schrödinger Operators Discretized with Linear Combinations of Atomic Orbitals 原子轨道线性组合离散Schrödinger算子的后验误差估计
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-12-16 DOI: 10.1137/24m1700697
Mi-Song Dupuy, Geneviève Dusson, Ioanna-Maria Lygatsika
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2395-2420, December 2025.
Abstract. We establish guaranteed and practically computable a posteriori error bounds for source problems and eigenvalue problems involving linear Schrödinger operators with atom-centered potentials discretized with linear combinations of atomic orbitals. We show that the energy norm of the discretization error can be estimated by the dual energy norm of the residual, that further decomposes into atomic contributions, characterizing the error localized on atoms. Moreover, we show that the practical computation of the dual norms of atomic residuals involves diagonalizing radial Schrödinger operators which can easily be precomputed in practice. We provide numerical illustrations of the performance of such a posteriori analysis on several test cases, showing that the error bounds accurately estimate the error, and that the localized error components allow for optimized adaptive basis sets.
SIAM数值分析杂志,第63卷,第6期,2395-2420页,2025年12月。摘要。对于涉及线性Schrödinger算子的源问题和特征值问题,我们建立了保证的和实际可计算的后验误差界,这些算子的原子中心势被原子轨道的线性组合离散。我们证明了离散误差的能量范数可以通过残差的对偶能量范数来估计,残差进一步分解为原子贡献,表征了误差定域在原子上。此外,我们还证明了原子残差对偶范数的实际计算涉及对角化径向Schrödinger算子,该算子在实际中易于预先计算。我们在几个测试用例中提供了这种后验分析性能的数值说明,表明误差界限准确地估计了误差,并且局部误差分量允许优化自适应基集。
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引用次数: 0
Numerical Schemes for Signature Kernels 签名核的数值格式
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-12-11 DOI: 10.1137/25m1740681
Thomas Cass, Francesco Piatti, Jeffrey Pei
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2371-2394, December 2025.
Abstract. Signature kernels have become a powerful tool in kernel methods for sequential data. In “The Signature Kernel is the solution of a Goursat PDE” [], the authors introduced a kernel trick showing that, for continuously differentiable paths, the signature kernel satisfies a hyperbolic PDE of Goursat type in two independent time variables. While finite difference methods have been explored for this PDE, they suffer from accuracy and stability issues when handling highly oscillatory inputs. In this work, we propose two advanced numerical schemes that approximate the solution using polynomial representations of boundary conditions and employing either approximation or interpolation techniques. We prove the convergence of the polynomial approximation scheme and demonstrate experimentally that both methods achieve several orders of magnitude improvement in mean absolute percentage error (MAPE) over finite difference schemes without increasing computational complexity. These algorithms are implemented in a publicly available Python library: https://github.com/FrancescoPiatti/polysigkernel.
SIAM数值分析杂志,第63卷,第6期,2371-2394页,2025年12月。摘要。在序列数据核方法中,签名核已经成为一种强大的工具。在“The Signature Kernel is a Goursat PDE的解”[]中,作者介绍了一个核技巧,表明对于连续可微路径,签名核满足两个独立时间变量的Goursat型双曲PDE。虽然有限差分方法已经探索了这种PDE,但它们在处理高振荡输入时存在精度和稳定性问题。在这项工作中,我们提出了两种先进的数值方案,使用边界条件的多项式表示和采用近似或插值技术来近似解。我们证明了多项式近似格式的收敛性,并通过实验证明了这两种方法在不增加计算复杂度的情况下,比有限差分格式在平均绝对百分比误差(MAPE)方面取得了几个数量级的改进。这些算法在一个公开可用的Python库中实现:https://github.com/FrancescoPiatti/polysigkernel。
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引用次数: 0
Generalized Gentlest Ascent Dynamics Methods for High-Index Saddle Points 高指数鞍点的广义最平缓上升动力学方法
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-11-19 DOI: 10.1137/24m1710905
Moody T. Chu, Matthew M. Lin
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2343-2370, December 2025.
Abstract. A geometric perspective on the gentlest ascent dynamics is presented, revealing that the dynamics is utilizing the Householder reflector—constructed via the continuous power method—to adapt the negative gradient and identify index-1 saddle points. While the adaptation appears intuitive, it is governed by a precise criterion. Building on this geometric insight, three generalized dynamical systems are introduced for locating high-index saddle points, each centered on estimating directions for constructing generalized reflectors. The first approach employs the Oja flow to evolve eigenspaces, encompassing the continuous power method as a special case. The second approach formulates a matrix Riccati differential equation for the projector operator on the Grassmann manifold, which is shown to be equivalent to a double bracket flow with inherent sorting properties. The third approach is a hybrid method based on conventional subspace iteration, incorporating [math] factorization for normalization. The equilibrium points of all three systems are classified, and convergence analyses are provided. These dynamical systems are readily solvable by using high-precision numerical ODE integrators. Numerical experiments confirm the theoretical results.
SIAM数值分析杂志,第63卷,第6期,2343-2370页,2025年12月。摘要。本文展示了最平缓爬坡动力学的几何视角,揭示了动力学是利用Householder反射器(通过连续功率法构建)来适应负梯度并识别指数1鞍点。虽然这种适应似乎是直觉的,但它是由一个精确的标准控制的。在此基础上,介绍了三种用于定位高折射率鞍点的广义动力系统,每个系统都以估计构造广义反射器的方向为中心。第一种方法采用Oja流来演化特征空间,并将连续幂方法作为一种特例。第二种方法为投影算子在Grassmann流形上建立了矩阵Riccati微分方程,该方程等价于具有固有分选特性的双支架流。第三种方法是基于传统子空间迭代的混合方法,结合[数学]因式分解进行归一化。对这三种系统的平衡点进行了分类,并给出了收敛性分析。这些动力系统很容易用高精度数值ODE积分器求解。数值实验证实了理论结果。
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引用次数: 0
A Reynolds-Semirobust Method with Hybrid Velocity and Pressure for the Unsteady Incompressible Navier–Stokes Equations 非定常不可压缩Navier-Stokes方程的速度和压力混合reynolds -半鲁棒方法
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-11-17 DOI: 10.1137/25m1736104
L. Beirão da Veiga, D. A. Di Pietro, J. Droniou, K. B. Haile, T. J. Radley
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2317-2342, December 2025.
Abstract. In this paper we propose and analyze a new finite element method for the solution of the two- and three-dimensional incompressible Navier–Stokes equations based on a hybrid discretization of both the velocity and pressure variables. The proposed method is pressure-robust, i.e., irrotational forcing terms do not affect the approximation of the velocity, and Reynolds quasi-robust, with error estimates that, for smooth enough exact solutions, do not depend on the inverse of the viscosity. We carry out an in-depth convergence analysis highlighting preasymptotic convergence rates and validate the theoretical findings with a complete set of numerical experiments.
SIAM数值分析杂志,第63卷,第6期,2317-2342页,2025年12月。摘要。本文提出并分析了一种新的基于速度和压力变量混合离散化的二维和三维不可压缩Navier-Stokes方程的有限元解法。所提出的方法具有压力鲁棒性,即非旋转强迫项不影响速度的近似,并且具有Reynolds准鲁棒性,对于足够光滑的精确解,其误差估计不依赖于粘度的逆。我们进行了深入的收敛分析,突出了前渐近收敛率,并通过一套完整的数值实验验证了理论结果。
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引用次数: 0
Boundary-Value Problems of Functional Differential Equations with State-Dependent Delays 状态相关时滞泛函微分方程的边值问题
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-11-11 DOI: 10.1137/24m1711182
Alessia Andò, Jan Sieber
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2296-2316, December 2025.
Abstract. We prove convergence of piecewise polynomial collocation methods applied to periodic boundary value problems for functional differential equations with state-dependent delays. The state dependence of the delays leads to nonlinearities that are not locally Lipschitz continuous, preventing the direct application of general abstract discretization theoretic frameworks. We employ a weaker form of differentiability, which we call mild differentiability, to prove that a locally unique solution of the functional differential equation is approximated by the solution of the discretized problem with the expected order.
SIAM数值分析杂志,第63卷,第6期,2296-2316页,2025年12月。摘要。证明了分段多项式配置方法在具有状态相关时滞的泛函微分方程周期边值问题上的收敛性。时滞的状态依赖性导致非线性不是局部Lipschitz连续的,阻碍了一般抽象离散化理论框架的直接应用。我们利用一种较弱的可微性形式,我们称之为温和可微性,来证明泛函微分方程的局部唯一解是由期望阶离散问题的解所近似的。
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引用次数: 0
An Efficient Finite Element Method for the Quad-Curl Problem 求解四旋度问题的一种有效有限元方法
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-11-07 DOI: 10.1137/24m166022x
Jingzhi Li, Shipeng Mao, Chao Wang, Zhimin Zhang
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2272-2295, December 2025.
Abstract. The quad-curl problem is a critical issue in magnetohydrodynamics and inverse electromagnetic scattering theory. It has traditionally been addressed by most existing numerical schemes through the formation of saddle-point systems, thereby introducing substantial challenges for both theoretical analysis and practical numerical implementations. This study introduces a novel regularization-based approach that diverges from these conventional methods, specifically designed to avoid the saddle-point issue. The challenge of addressing the divergence-free constraint in finite element methods is tackled in a unique way. Moreover, it ensures a consistent well-posedness, leading to a symmetric, positive-definite system in finite element discretization, which simplifies the implementation process. The regularized problem is addressed using the conforming finite element method, employing [math]-conforming element, and the discontinuous Galerkin method, utilizing Nédélec’s element, both of which achieve quasi-optimal error bounds in relevant norms. The efficiency of our proposed methods is further demonstrated through a series of numerical experiments in both two and three dimensions.
SIAM数值分析杂志,第63卷,第6期,2272-2295页,2025年12月。摘要。四旋度问题是磁流体力学和逆电磁散射理论中的一个关键问题。传统上,大多数现有的数值方案通过形成鞍点系统来解决这一问题,从而为理论分析和实际数值实现带来了实质性的挑战。该研究引入了一种新的基于正则化的方法,该方法与这些传统方法不同,专门设计用于避免鞍点问题。以一种独特的方式解决了有限元方法中无发散约束的问题。此外,它保证了一致的适定性,从而在有限元离散中得到对称的正定系统,从而简化了实现过程。正则化问题采用[math]一致单元的一致性有限元法和nsamdsamlec单元的不连续伽辽金法进行求解,两者均在相关规范中获得拟最优误差界。通过一系列二维和三维的数值实验,进一步证明了我们提出的方法的有效性。
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引用次数: 0
A Convergence Analysis Of Lawson’s Iteration For Computing Polynomial And Rational Minimax Approximations 计算多项式和有理极大极小逼近的Lawson迭代收敛性分析
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-11-07 DOI: 10.1137/24m1708814
Lei-Hong Zhang, Shanheng Han
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2249-2271, December 2025.
Abstract. Lawson’s iteration is a classical and effective method for solving the linear (polynomial) minimax approximation problem in the complex plane. Extension of Lawson’s iteration for the rational minimax approximation problem with both computationally high efficiency and theoretical guarantee is challenging. The recent work [L.-H. Zhang et al., Math. Comp., 94 (2025), pp. 2457–2494] reveals that Lawson’s iteration can be viewed as a method for solving the dual problem of the original rational minimax approximation problem, and the work proposes a new type of Lawson’s iteration, namely, d-Lawson, which reduces to the classical Lawson’s iteration for the linear minimax approximation problem. For the rational case, such a dual problem is guaranteed to obtain the original minimax solution under Ruttan’s sufficient condition, and, numerically, d-Lawson was observed to converge monotonically with respect to the dual objective function. In this paper, we present a theoretical convergence analysis of d-Lawson for both the linear and rational minimax approximation problems. In particular, we show that (i) for the linear minimax approximation problem, [math] is a near-optimal Lawson exponent in Lawson’s iteration; and (ii) for the rational minimax approximation problem, under certain conditions, d-Lawson converges monotonically with respect to the dual objective function for any sufficiently small [math], and the limiting approximant satisfies the complementary slackness condition which states that any node associated with positive weight is either an interpolation point or has a constant error.
SIAM数值分析杂志,第63卷,第6期,2249-2271页,2025年12月。摘要。Lawson迭代法是求解复平面线性(多项式)极大极小逼近问题的一种经典而有效的方法。对有理极大极小逼近问题的劳森迭代法的推广具有较高的计算效率和理论保证。最近的工作[l . h .]Zhang et al.,数学。Comp., 94 (2025), pp. 2457-2494]揭示了Lawson迭代可以看作是解决原有理极大极小逼近问题对偶问题的一种方法,并提出了一种新型的Lawson迭代,即d-Lawson,将其简化为线性极大极小逼近问题的经典Lawson迭代。对于有理情况,在Ruttan的充分条件下,保证了该对偶问题得到原始的极大极小解,并且在数值上观察到d-Lawson对对偶目标函数的单调收敛。本文对线性极大极小逼近问题和有理极大极小逼近问题给出了d-Lawson的理论收敛性分析。特别地,我们证明了(i)对于线性极大极小逼近问题,[math]是Lawson迭代中的近最优Lawson指数;(ii)对于有理极大极小逼近问题,在一定条件下,对于任何足够小的对偶目标函数d-Lawson单调收敛[math],并且极限逼近满足互补松弛条件,即任何与正权相关的节点要么是插值点,要么具有恒定误差。
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引用次数: 0
Geometric Low-Rank Approximation of the Zeitlin Model of Incompressible Fluids on the Sphere 球面上不可压缩流体的Zeitlin模型的几何低秩逼近
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-11-04 DOI: 10.1137/24m1718925
Cecilia Pagliantini
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2221-2248, December 2025.
Abstract. We consider the vorticity formulation of the Euler equations describing the flow of a two-dimensional incompressible ideal fluid on the sphere. Zeitlin’s model provides a finite-dimensional approximation of the vorticity formulation that preserves the underlying geometric structure: it consists of an isospectral Lie–Poisson flow on the Lie algebra of skew-Hermitian matrices. We propose an approximation of Zeitlin’s model based on a time-dependent low-rank factorization of the vorticity matrix and evolve a basis of eigenvectors according to the Euler equations. In particular, we show that the approximate flow remains isospectral and Lie–Poisson and that the error in the solution, in the approximation of the Hamiltonian and of the Casimir functions, only depends on the approximation of the vorticity matrix at the initial time. The computational complexity of solving the approximate model is shown to scale quadratically with the order of the vorticity matrix and linearly if a further approximation of the stream function is introduced.
SIAM数值分析杂志,第63卷,第6期,2221-2248页,2025年12月。摘要。我们考虑描述二维不可压缩理想流体在球体上流动的欧拉方程的涡量公式。Zeitlin的模型提供了保留底层几何结构的涡度公式的有限维近似:它由斜厄米矩阵的李代数上的等谱利泊松流组成。我们基于涡度矩阵的时变低秩分解提出了Zeitlin模型的近似,并根据欧拉方程演化出了特征向量基。特别地,我们证明了近似流动保持等谱和利泊松,并且在哈密顿函数和卡西米尔函数的近似解中的误差仅取决于初始时间涡度矩阵的近似。求解近似模型的计算复杂度与涡度矩阵的阶数成二次比例,如果引入流函数的进一步近似,则计算复杂度为线性。
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引用次数: 0
Two-Level Hybrid Schwarz Preconditioners for the Helmholtz Equation with High Wave Number 高波数Helmholtz方程的两能级混合Schwarz预条件
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-11-03 DOI: 10.1137/24m168533x
Peipei Lu, Xuejun Xu, Bowen Zheng, Jun Zou
SIAM Journal on Numerical Analysis, Volume 63, Issue 6, Page 2187-2220, December 2025.
Abstract. In this work, we propose and analyze two two-level hybrid Schwarz preconditioners for solving the Helmholtz equation with high wave number in two and three dimensions. Both preconditioners are defined over a set of overlapping subdomains, with each preconditioner formed by a global coarse solver and one local solver on each subdomain. The global coarse solver is based on the localized orthogonal decomposition (LOD) technique, which was proposed by Målqvist and Peterseim [Math. Comp., 83 (2014), pp. 2583–2603] and Peterseim [Math. Comp., 86 (2017), pp. 1005–1036] originally for the discretization schemes for elliptic multiscale problems with heterogeneous and highly oscillating coefficients and Helmholtz problems with high wave number to eliminate the pollution effect. The local subproblems are Helmholtz problems in subdomains with homogeneous boundary conditions (the first preconditioner) or impedance boundary conditions (the second preconditioner). Both preconditioners are shown to be optimal under reasonable conditions; that is, a uniform upper bound of the preconditioned operator norm and a uniform lower bound of the field of values are established in terms of all the key parameters, such as fine mesh size, coarse mesh size, subdomain size, and wave numbers. This is the first rigorous demonstration of the optimality of a two-level Schwarz-type method with respect to all the key parameters and of the fact that the LOD solver can be a very effective coarse solver when it is used appropriately in the Schwarz method with multiple overlapping subdomains for the Helmholtz equation with high wave number in both two and three dimensions. Numerical experiments are presented to confirm the optimality and efficiency of the two proposed preconditioners.
SIAM数值分析杂志,63卷,第6期,2187-2220页,2025年12月。摘要。本文提出并分析了求解二维和三维高波数亥姆霍兹方程的两能级混合Schwarz预条件。这两个预条件都定义在一组重叠的子域上,每个预条件由每个子域上的一个全局粗解器和一个局部求解器组成。全局粗解器基于ma lqvist和Peterseim [Math]提出的局部正交分解(LOD)技术。比较,83 (2014),pp. 2583-2603[数学]。Comp., 86 (2017), pp. 1005-1036]最初用于非均匀和高振荡系数椭圆多尺度问题和高波数Helmholtz问题的离散化方案,以消除污染效应。局部子问题是具有齐次边界条件(第一预条件)或阻抗边界条件(第二预条件)的子域上的Helmholtz问题。在合理条件下,两种预调节器均为最优;即根据细网格大小、粗网格大小、子域大小、波数等关键参数,建立了预置算子范数的均匀上界和值域的均匀下界。这是关于所有关键参数的两级Schwarz型方法的最优性的第一个严格证明,并且当LOD求解器在二维和三维具有高波数的亥姆霍兹方程的具有多个重叠子域的Schwarz方法中适当使用时,它可以是一个非常有效的粗求解器。通过数值实验验证了这两种预调节器的最优性和效率。
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引用次数: 0
A Priori and A Posteriori Error Identities for the Scalar Signorini Problem 标量Signorini问题的先验和后验误差恒等式
IF 2.9 2区 数学 Q1 MATHEMATICS, APPLIED Pub Date : 2025-10-16 DOI: 10.1137/24m1677691
Sören Bartels, Thirupathi Gudi, Alex Kaltenbach
SIAM Journal on Numerical Analysis, Volume 63, Issue 5, Page 2155-2186, October 2025.
Abstract. In this paper, on the basis of a (Fenchel) duality theory on the continuous level, we derive an a posteriori error identity for arbitrary conforming approximations of the primal formulation and the dual formulation of the scalar Signorini problem. In addition, on the basis of a (Fenchel) duality theory on the discrete level, we derive an a priori error identity that applies to the approximation of the primal formulation using the Crouzeix–Raviart element and to the approximation of the dual formulation using the Raviart–Thomas element, and leads to quasi-optimal error decay rates without imposing additional assumptions on the contact set and in arbitrary space dimensions.
SIAM数值分析杂志,第63卷,第5期,2155-2186页,2025年10月。摘要。本文基于连续水平上的(Fenchel)对偶理论,导出了标量sigorini问题的原始公式和对偶公式的任意一致性近似的后验误差恒等式。此外,基于离散水平上的(Fenchel)对偶理论,我们推导了一个先验误差恒等式,该恒等式适用于使用Crouzeix-Raviart元素近似原始公式和使用Raviart-Thomas元素近似对偶公式,并导致了准最优误差衰减率,而无需对接触集和任意空间维度施加额外假设。
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引用次数: 0
期刊
SIAM Journal on Numerical Analysis
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