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Floating-point arithmetic 浮点算术
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/S0962492922000101
S. Boldo, C. Jeannerod, G. Melquiond, Jean-Michel Muller
Floating-point numbers have an intuitive meaning when it comes to physics-based numerical computations, and they have thus become the most common way of approximating real numbers in computers. The IEEE-754 Standard has played a large part in making floating-point arithmetic ubiquitous today, by specifying its semantics in a strict yet useful way as early as 1985. In particular, floating-point operations should be performed as if their results were first computed with an infinite precision and then rounded to the target format. A consequence is that floating-point arithmetic satisfies the ‘standard model’ that is often used for analysing the accuracy of floating-point algorithms. But that is only scraping the surface, and floating-point arithmetic offers much more. In this survey we recall the history of floating-point arithmetic as well as its specification mandated by the IEEE-754 Standard. We also recall what properties it entails and what every programmer should know when designing a floating-point algorithm. We provide various basic blocks that can be implemented with floating-point arithmetic. In particular, one can actually compute the rounding error caused by some floating-point operations, which paves the way to designing more accurate algorithms. More generally, properties of floating-point arithmetic make it possible to extend the accuracy of computations beyond working precision.
当涉及到基于物理的数值计算时,浮点数具有直观的含义,因此它们已成为计算机中近似实数的最常见方式。IEEE-754标准早在1985年就以严格而有用的方式规定了浮点运算的语义,在使浮点运算在今天无处不在方面发挥了很大的作用。特别是,执行浮点操作时,应该把它们的结果首先以无限精度计算,然后四舍五入到目标格式。其结果是,浮点运算满足通常用于分析浮点算法精度的“标准模型”。但这仅仅是皮毛,浮点运算提供了更多。在这个调查中,我们回顾了浮点运算的历史,以及它在IEEE-754标准中规定的规范。我们还回顾了它所需要的属性以及每个程序员在设计浮点算法时应该知道的内容。我们提供了各种可以用浮点运算实现的基本块。特别是,可以实际计算由某些浮点操作引起的舍入误差,这为设计更精确的算法铺平了道路。更一般地说,浮点运算的特性使计算精度超越工作精度成为可能。
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引用次数: 14
ANU volume 32 Cover and Back matter 澳大利亚国立大学第32卷封面和封底
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/s0962492923000041
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引用次数: 0
Low-rank tensor methods for partial differential equations 偏微分方程的低阶张量方法
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/S0962492922000125
M. Bachmayr
Low-rank tensor representations can provide highly compressed approximations of functions. These concepts, which essentially amount to generalizations of classical techniques of separation of variables, have proved to be particularly fruitful for functions of many variables. We focus here on problems where the target function is given only implicitly as the solution of a partial differential equation. A first natural question is under which conditions we should expect such solutions to be efficiently approximated in low-rank form. Due to the highly nonlinear nature of the resulting low-rank approximations, a crucial second question is at what expense such approximations can be computed in practice. This article surveys basic construction principles of numerical methods based on low-rank representations as well as the analysis of their convergence and computational complexity.
低秩张量表示可以提供函数的高度压缩近似。这些概念本质上相当于经典变量分离技术的推广,已被证明对许多变量的函数特别有成效。我们在这里关注的问题是,目标函数只是作为偏微分方程的解隐式给出的。第一个自然问题是,在什么条件下,我们应该期望以低秩形式有效地近似这些解。由于由此产生的低秩近似具有高度非线性的性质,关键的第二个问题是在实践中可以以何种代价计算这些近似。本文综述了基于低秩表示的数值方法的基本构造原理,并分析了它们的收敛性和计算复杂性。
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引用次数: 3
Overcoming the timescale barrier in molecular dynamics: Transfer operators, variational principles and machine learning 克服分子动力学中的时间尺度障碍:转移算子、变分原理和机器学习
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/S0962492923000016
C. Schütte, Stefan Klus, C. Hartmann
One of the main challenges in molecular dynamics is overcoming the ‘timescale barrier’: in many realistic molecular systems, biologically important rare transitions occur on timescales that are not accessible to direct numerical simulation, even on the largest or specifically dedicated supercomputers. This article discusses how to circumvent the timescale barrier by a collection of transfer operator-based techniques that have emerged from dynamical systems theory, numerical mathematics and machine learning over the last two decades. We will focus on how transfer operators can be used to approximate the dynamical behaviour on long timescales, review the introduction of this approach into molecular dynamics, and outline the respective theory, as well as the algorithmic development, from the early numerics-based methods, via variational reformulations, to modern data-based techniques utilizing and improving concepts from machine learning. Furthermore, its relation to rare event simulation techniques will be explained, revealing a broad equivalence of variational principles for long-time quantities in molecular dynamics. The article will mainly take a mathematical perspective and will leave the application to real-world molecular systems to the more than 1000 research articles already written on this subject.
分子动力学的主要挑战之一是克服“时间尺度障碍”:在许多现实分子系统中,生物上重要的罕见跃迁发生在无法直接数值模拟的时间尺度上,即使是在最大或专门的超级计算机上。本文讨论了如何通过一系列基于传递算子的技术来规避时间尺度障碍,这些技术在过去二十年中出现在动力系统理论、数值数学和机器学习中。我们将专注于如何使用转移算子来近似长时间尺度上的动力学行为,回顾这种方法在分子动力学中的引入,并概述各自的理论以及算法发展,从早期的基于数值的方法,通过变分公式,涉及利用和改进机器学习概念的现代基于数据的技术。此外,还将解释它与罕见事件模拟技术的关系,揭示分子动力学中长时间量的变分原理的广泛等价性。这篇文章将主要从数学的角度出发,并将把对现实世界分子系统的应用留给已经撰写的1000多篇关于这一主题的研究文章。
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引用次数: 7
ANU volume 32 Cover and Front matter 澳大利亚国立大学第32卷封面和封面问题
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/s096249292300003x
L. Veiga, F. Brezzi, L. D. Marini, A. Russo, S. Boldo, C. Jeannerod, G. Melquiond, J. Muller, C. Cotter, L. Vandenberghe
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引用次数: 0
Compatible finite element methods for geophysical fluid dynamics 地球物理流体动力学的相容有限元方法
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-02-26 DOI: 10.48550/arXiv.2302.13337
C. Cotter
This article surveys research on the application of compatible finite element methods to large-scale atmosphere and ocean simulation. Compatible finite element methods extend Arakawa’s C-grid finite difference scheme to the finite element world. They are constructed from a discrete de Rham complex, which is a sequence of finite element spaces linked by the operators of differential calculus. The use of discrete de Rham complexes to solve partial differential equations is well established, but in this article we focus on the specifics of dynamical cores for simulating weather, oceans and climate. The most important consequence of the discrete de Rham complex is the Hodge–Helmholtz decomposition, which has been used to exclude the possibility of several types of spurious oscillations from linear equations of geophysical flow. This means that compatible finite element spaces provide a useful framework for building dynamical cores. In this article we introduce the main concepts of compatible finite element spaces, and discuss their wave propagation properties. We survey some methods for discretizing the transport terms that arise in dynamical core equation systems, and provide some example discretizations, briefly discussing their iterative solution. Then we focus on the recent use of compatible finite element spaces in designing structure preserving methods, surveying variational discretizations, Poisson bracket discretizations and consistent vorticity transport.
本文综述了相容有限元方法在大规模大气和海洋模拟中的应用研究。兼容的有限元方法将Arakawa的C网格有限差分格式扩展到有限元世界。它们是由离散的de Rham复形构造的,该复形是由微分算子连接的有限元空间序列。使用离散de Rham复形来求解偏微分方程是公认的,但在本文中,我们重点讨论了模拟天气、海洋和气候的动力学核心的细节。离散de Rham复形最重要的结果是Hodge–Helmholtz分解,该分解已被用于从地球物理流的线性方程中排除几种类型的杂散振荡的可能性。这意味着兼容的有限元空间为构建动态核心提供了一个有用的框架。本文介绍了相容有限元空间的主要概念,并讨论了它们的波传播性质。我们综述了一些离散动力核心方程组中传输项的方法,并提供了一些离散化的例子,简要讨论了它们的迭代解。然后,我们重点讨论了相容有限元空间在设计结构保持方法、测量变分离散化、泊松括号离散化和一致涡度输运中的最新应用。
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引用次数: 2
Linear optimization over homogeneous matrix cones 齐次矩阵锥上的线性优化
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2022-11-01 DOI: 10.1017/S0962492922000113
L. Tunçel, L. Vandenberghe
A convex cone is homogeneous if its automorphism group acts transitively on the interior of the cone. Cones that are homogeneous and self-dual are called symmetric. Conic optimization problems over symmetric cones have been extensively studied, particularly in the literature on interior-point algorithms, and as the foundation of modelling tools for convex optimization. In this paper we consider the less well-studied conic optimization problems over cones that are homogeneous but not necessarily self-dual. We start with cones of positive semidefinite symmetric matrices with a given sparsity pattern. Homogeneous cones in this class are characterized by nested block-arrow sparsity patterns, a subset of the chordal sparsity patterns. Chordal sparsity guarantees that positive define matrices in the cone have zero-fill Cholesky factorizations. The stronger properties that make the cone homogeneous guarantee that the inverse Cholesky factors have the same zero-fill pattern. We describe transitive subsets of the cone automorphism groups, and important properties of the composition of log-det barriers with the automorphisms. Next, we consider extensions to linear slices of the positive semidefinite cone, and review conditions that make such cones homogeneous. An important example is the matrix norm cone, the epigraph of a quadratic-over-linear matrix function. The properties of homogeneous sparse matrix cones are shown to extend to this more general class of homogeneous matrix cones. We then give an overview of the algebraic theory of homogeneous cones due to Vinberg and Rothaus. A fundamental consequence of this theory is that every homogeneous cone admits a spectrahedral (linear matrix inequality) representation. We conclude by discussing the role of homogeneous structure in primal–dual symmetric interior-point methods, contrasting this with the well-developed algorithms for symmetric cones that exploit the strong properties of self-scaled barriers, and with symmetric primal–dual methods for general convex cones.
凸锥是齐次的,如果它的自同构群传递作用于锥的内部。同构自对偶的圆锥称为对称圆锥。对称锥上的圆锥优化问题已经得到了广泛的研究,特别是在关于内点算法的文献中,并且是凸优化建模工具的基础。在本文中,我们考虑了在齐次但不一定是自对偶的圆锥上研究较少的圆锥优化问题。我们从具有给定稀疏性模式的半正定对称矩阵的锥开始。这一类中的同质锥的特征是嵌套的块箭头稀疏性模式,这是弦稀疏性模式的子集。弦稀疏性保证了锥中的正定义矩阵具有零填充Cholesky因子分解。使圆锥体均匀的更强特性保证了反Cholesky因子具有相同的零填充模式。我们描述了锥自同构群的传递子集,以及自同构的log-det势垒的组成的重要性质。接下来,我们考虑半正定锥的线性切片的扩展,并考察使这种锥齐次的条件。一个重要的例子是矩阵范数锥,它是线性矩阵函数上的二次型的题图。齐次稀疏矩阵锥的性质被证明扩展到这类更一般的齐次矩阵锥。然后,我们概述了由Vinberg和Rothaus提出的齐次锥的代数理论。这个理论的一个基本结果是,每个齐次锥都允许一个谱面(线性矩阵不等式)表示。最后,我们讨论了齐次结构在原对偶对称内点方法中的作用,并将其与利用自缩放屏障的强性质的对称锥的成熟算法以及一般凸锥的对称原对偶方法进行了对比。
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引用次数: 1
Mixed precision algorithms in numerical linear algebra 数值线性代数中的混合精度算法
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2022-05-01 DOI: 10.1017/S0962492922000022
N. Higham, Théo Mary
Today’s floating-point arithmetic landscape is broader than ever. While scientific computing has traditionally used single precision and double precision floating-point arithmetics, half precision is increasingly available in hardware and quadruple precision is supported in software. Lower precision arithmetic brings increased speed and reduced communication and energy costs, but it produces results of correspondingly low accuracy. Higher precisions are more expensive but can potentially provide great benefits, even if used sparingly. A variety of mixed precision algorithms have been developed that combine the superior performance of lower precisions with the better accuracy of higher precisions. Some of these algorithms aim to provide results of the same quality as algorithms running in a fixed precision but at a much lower cost; others use a little higher precision to improve the accuracy of an algorithm. This survey treats a broad range of mixed precision algorithms in numerical linear algebra, both direct and iterative, for problems including matrix multiplication, matrix factorization, linear systems, least squares, eigenvalue decomposition and singular value decomposition. We identify key algorithmic ideas, such as iterative refinement, adapting the precision to the data, and exploiting mixed precision block fused multiply–add operations. We also describe the possible performance benefits and explain what is known about the numerical stability of the algorithms. This survey should be useful to a wide community of researchers and practitioners who wish to develop or benefit from mixed precision numerical linear algebra algorithms.
今天的浮点运算领域比以往任何时候都要广阔。虽然科学计算传统上使用单精度和双精度浮点运算,但硬件上越来越多地支持半精度,软件上也越来越支持四精度。较低的精度算法提高了速度,减少了通信和能源成本,但产生的结果精度相对较低。更高的精度更昂贵,但即使少量使用,也可能带来巨大的好处。各种混合精度算法结合了低精度的优越性能和高精度的更好精度。其中一些算法旨在提供与以固定精度运行的算法相同质量的结果,但成本要低得多;另一些则使用更高的精度来提高算法的准确性。本文讨论了数值线性代数中广泛的混合精度算法,包括直接的和迭代的,包括矩阵乘法、矩阵分解、线性系统、最小二乘、特征值分解和奇异值分解。我们确定了关键的算法思想,如迭代改进,使精度适应数据,并利用混合精度块融合乘加运算。我们还描述了可能的性能优势,并解释了已知的算法的数值稳定性。这项调查应该对希望开发或受益于混合精度数值线性代数算法的广泛研究人员和实践者社区有用。
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引用次数: 22
ANU volume 31 Cover and Front matter 澳大利亚国立大学第31卷封面和封面问题
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2022-05-01 DOI: 10.1017/s096249292200006x
M. Gander, Hui Zhang, Borjan Geshkovski, E. Zuazua, J. Hesthaven, C. Pagliantini, G. Rozza
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引用次数: 0
Schwarz methods by domain truncation 施瓦兹方法的域截断
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2022-05-01 DOI: 10.1017/S0962492922000034
M. Gander, Hui Zhang
Schwarz methods use a decomposition of the computational domain into subdomains and need to impose boundary conditions on the subdomain boundaries. In domain truncation one restricts the unbounded domain to a bounded computational domain and must also put boundary conditions on the computational domain boundaries. In both fields there are vast bodies of literature and research is very active and ongoing. It turns out to be fruitful to think of the domain decomposition in Schwarz methods as a truncation of the domain onto subdomains. Seminal precursors of this fundamental idea are papers by Hagstrom, Tewarson and Jazcilevich (1988), Després (1990) and Lions (1990). The first truly optimal Schwarz method that converges in a finite number of steps was proposed by Nataf (1993), and used precisely transparent boundary conditions as transmission conditions between subdomains. Approximating these transparent boundary conditions for fast convergence of Schwarz methods led to the development of optimized Schwarz methods – a name that has become common for Schwarz methods based on domain truncation. Compared to classical Schwarz methods, which use simple Dirichlet transmission conditions and have been successfully used in a wide range of applications, optimized Schwarz methods are much less well understood, mainly due to their more sophisticated transmission conditions. A key application of Schwarz methods with such sophisticated transmission conditions turned out to be time-harmonic wave propagation problems, because classical Schwarz methods simply do not work in this case. The past decade has given us many new Schwarz methods based on domain truncation. One review from an algorithmic perspective (Gander and Zhang 2019) showed the equivalence of many of these new methods to optimized Schwarz methods. The analysis of optimized Schwarz methods, however, is lagging behind their algorithmic development. The general abstract Schwarz framework cannot be used for the analysis of these methods, and thus there are many open theoretical questions about their convergence. Just as for practical multigrid methods, Fourier analysis has been instrumental for understanding the convergence of optimized Schwarz methods and for tuning their transmission conditions. Similar to local Fourier mode analysis in multigrid, the unbounded two-subdomain case is used as a model for Fourier analysis of optimized Schwarz methods due to its simplicity. Many aspects of the actual situation, e.g. boundary conditions of the original problem and the number of subdomains, were thus neglected in the unbounded two-subdomain analysis. While this gave important insight, new phenomena beyond the unbounded two-subdomain models were discovered. This present situation is the motivation for our survey: to give a comprehensive review and precise exploration of convergence behaviours of optimized Schwarz methods based on Fourier analysis, taking into account the original boundary conditions, many-subd
Schwarz方法使用将计算域分解为子域,并且需要在子域边界上施加边界条件。在域截断中,将无界域限制为有界计算域,并且必须在计算域边界上设置边界条件。在这两个领域都有大量的文献,研究也非常活跃和持续。将Schwarz方法中的域分解视为域到子域的截断,这是富有成效的。Hagstrom、Tewarson和Jazzilevich(1988)、Després(1990)和Lions(1990)的论文是这一基本思想的先驱。Nataf(1993)提出了第一个在有限步数内收敛的真正最优的Schwarz方法,并使用精确透明的边界条件作为子域之间的传输条件。对这些透明边界条件进行近似以实现Schwarz方法的快速收敛,导致了优化Schwarz法的发展——这一名称在基于域截断的Schwarz算法中变得很常见。与使用简单狄利克雷传输条件并已成功应用于广泛应用的经典Schwarz方法相比,优化Schwarz法的理解要少得多,主要是因为它们的传输条件更复杂。Schwarz方法在如此复杂的传输条件下的一个关键应用是时间谐波传播问题,因为经典的Schwarz法在这种情况下根本不起作用。过去的十年给了我们许多基于域截断的新的Schwarz方法。一篇从算法角度的综述(Gander和Zhang 2019)表明,许多新方法与优化的Schwarz方法是等价的。然而,对优化的Schwarz方法的分析落后于它们的算法开发。一般的抽象Schwarz框架不能用于分析这些方法,因此关于它们的收敛性存在许多悬而未决的理论问题。正如实际的多重网格方法一样,傅立叶分析有助于理解优化Schwarz方法的收敛性,并调整其传输条件。与多重网格中的局部傅立叶模式分析类似,无界两子域情况由于其简单性而被用作优化Schwarz方法的傅立叶分析模型。因此,在无界双子域分析中,实际情况的许多方面,如原始问题的边界条件和子域的数量,都被忽略了。虽然这提供了重要的见解,但在无界的两个子域模型之外,发现了新的现象。这种现状是我们进行调查的动机:在考虑原始边界条件、许多子域分解和分层介质的情况下,对基于傅立叶分析的优化Schwarz方法的收敛性进行全面回顾和精确探索。我们将扩散情况$eta>0$(屏蔽拉普拉斯方程)或振荡情况$eta<0$(亥姆霍兹方程)中的算子$-Delta+eta$视为我们的模型问题,以显示Schwarz解算器对这些问题的行为的根本差异。我们研究的传输条件包括最低阶吸收条件(Robin),以及更先进的完全匹配层(PML),这两种条件都是首次为域截断而开发的。在过去的两年里,我们在这篇综述中进行了大量的工作,首次在这里提出了几个新的结果:在亥姆霍兹方程的有界两子域分析中,我们看到了施加在全局问题上的原始边界条件对Schwarz方法的收敛因子的强烈影响,并且具有小重叠的渐近收敛因子可以不同于无界两子域分析。在多子域分析中,我们发现了随着子域数量的缩放,例如,当子域大小固定时,自由空间波问题的双扫描Schwarz方法的鲁棒收敛性,无论是在固定重叠和零阶Taylor条件下,还是在对数增长的PML下,我们发现具有PML的Schwarz方法像平滑器一样工作,对于更高的傅立叶频率收敛更快;特别地,对于自由空间波问题,以直角通过界面的平面波(在误差中)收敛得更慢。除了我们在第2节和第3节中的主要重点分析外,我们在第1节中首先对Schwarz方法进行了历史性的介绍,在第4节中,我们从传输条件的角度简要解释了最近提出的用于带交叉点分解的最优Schwarz法。我们在第5节中总结了开放研究问题。
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引用次数: 5
期刊
Acta Numerica
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