M. D'Elia, Q. Du, Christian A. Glusa, M. Gunzburger, Xiaochuan Tian, Zhi Zhou
Partial differential equations (PDEs) are used with huge success to model phenomena across all scientific and engineering disciplines. However, across an equally wide swath, there exist situations in which PDEs fail to adequately model observed phenomena, or are not the best available model for that purpose. On the other hand, in many situations, nonlocal models that account for interaction occurring at a distance have been shown to more faithfully and effectively model observed phenomena that involve possible singularities and other anomalies. In this article we consider a generic nonlocal model, beginning with a short review of its definition, the properties of its solution, its mathematical analysis and of specific concrete examples. We then provide extensive discussions about numerical methods, including finite element, finite difference and spectral methods, for determining approximate solutions of the nonlocal models considered. In that discussion, we pay particular attention to a special class of nonlocal models that are the most widely studied in the literature, namely those involving fractional derivatives. The article ends with brief considerations of several modelling and algorithmic extensions, which serve to show the wide applicability of nonlocal modelling.
{"title":"Numerical methods for nonlocal and fractional models","authors":"M. D'Elia, Q. Du, Christian A. Glusa, M. Gunzburger, Xiaochuan Tian, Zhi Zhou","doi":"10.2172/1598758","DOIUrl":"https://doi.org/10.2172/1598758","url":null,"abstract":"Partial differential equations (PDEs) are used with huge success to model phenomena across all scientific and engineering disciplines. However, across an equally wide swath, there exist situations in which PDEs fail to adequately model observed phenomena, or are not the best available model for that purpose. On the other hand, in many situations, nonlocal models that account for interaction occurring at a distance have been shown to more faithfully and effectively model observed phenomena that involve possible singularities and other anomalies. In this article we consider a generic nonlocal model, beginning with a short review of its definition, the properties of its solution, its mathematical analysis and of specific concrete examples. We then provide extensive discussions about numerical methods, including finite element, finite difference and spectral methods, for determining approximate solutions of the nonlocal models considered. In that discussion, we pay particular attention to a special class of nonlocal models that are the most widely studied in the literature, namely those involving fractional derivatives. The article ends with brief considerations of several modelling and algorithmic extensions, which serve to show the wide applicability of nonlocal modelling.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"29 1","pages":"1 - 124"},"PeriodicalIF":14.2,"publicationDate":"2020-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44856694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-02-01DOI: 10.1017/S0962492920000033
C. Lasser, C. Lubich
The semiclassically scaled time-dependent multi-particle Schrödinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This paper reviews and studies numerical approaches that are robust to the small semiclassical parameter. We present and analyse variationally evolving Gaussian wave packets, Hagedorn’s semiclassical wave packets, continuous superpositions of both thawed and frozen Gaussians, and Wigner function approaches to the direct computation of expectation values of observables. Making good use of classical mechanics is essential for all these approaches. The arising aspects of time integration and high-dimensional quadrature are also discussed.
{"title":"Computing quantum dynamics in the semiclassical regime","authors":"C. Lasser, C. Lubich","doi":"10.1017/S0962492920000033","DOIUrl":"https://doi.org/10.1017/S0962492920000033","url":null,"abstract":"The semiclassically scaled time-dependent multi-particle Schrödinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This paper reviews and studies numerical approaches that are robust to the small semiclassical parameter. We present and analyse variationally evolving Gaussian wave packets, Hagedorn’s semiclassical wave packets, continuous superpositions of both thawed and frozen Gaussians, and Wigner function approaches to the direct computation of expectation values of observables. Making good use of classical mechanics is essential for all these approaches. The arising aspects of time integration and high-dimensional quadrature are also discussed.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"29 1","pages":"229 - 401"},"PeriodicalIF":14.2,"publicationDate":"2020-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492920000033","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46197333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-05-01DOI: 10.1017/S0962492919000035
A. Pothen, S. Ferdous, F. Manne
We survey recent work on approximation algorithms for computing degree-constrained subgraphs in graphs and their applications in combinatorial scientific computing. The problems we consider include maximization versions of cardinality matching, edge-weighted matching, vertex-weighted matching and edge-weighted $b$ -matching, and minimization versions of weighted edge cover and $b$ -edge cover. Exact algorithms for these problems are impractical for massive graphs with several millions of edges. For each problem we discuss theoretical foundations, the design of several linear or near-linear time approximation algorithms, their implementations on serial and parallel computers, and applications. Our focus is on practical algorithms that yield good performance on modern computer architectures with multiple threads and interconnected processors. We also include information about the software available for these problems.
{"title":"Approximation algorithms in combinatorial scientific computing","authors":"A. Pothen, S. Ferdous, F. Manne","doi":"10.1017/S0962492919000035","DOIUrl":"https://doi.org/10.1017/S0962492919000035","url":null,"abstract":"We survey recent work on approximation algorithms for computing degree-constrained subgraphs in graphs and their applications in combinatorial scientific computing. The problems we consider include maximization versions of cardinality matching, edge-weighted matching, vertex-weighted matching and edge-weighted $b$ -matching, and minimization versions of weighted edge cover and $b$ -edge cover. Exact algorithms for these problems are impractical for massive graphs with several millions of edges. For each problem we discuss theoretical foundations, the design of several linear or near-linear time approximation algorithms, their implementations on serial and parallel computers, and applications. Our focus is on practical algorithms that yield good performance on modern computer architectures with multiple threads and interconnected processors. We also include information about the software available for these problems.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"28 1","pages":"541 - 633"},"PeriodicalIF":14.2,"publicationDate":"2019-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492919000035","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45877211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-05-01DOI: 10.1017/S0962492919000023
W. Han, M. Sofonea
Contact phenomena arise in a variety of industrial process and engineering applications. For this reason, contact mechanics has attracted substantial attention from research communities. Mathematical problems from contact mechanics have been studied extensively for over half a century. Effort was initially focused on variational inequality formulations, and in the past ten years considerable effort has been devoted to contact problems in the form of hemivariational inequalities. This article surveys recent development in studies of hemivariational inequalities arising in contact mechanics. We focus on contact problems with elastic and viscoelastic materials, in the framework of linearized strain theory, with a particular emphasis on their numerical analysis. We begin by introducing three representative mathematical models which describe the contact between a deformable body in contact with a foundation, in static, history-dependent and dynamic cases. In weak formulations, the models we consider lead to various forms of hemivariational inequalities in which the unknown is either the displacement or the velocity field. Based on these examples, we introduce and study three abstract hemivariational inequalities for which we present existence and uniqueness results, together with convergence analysis and error estimates for numerical solutions. The results on the abstract hemivariational inequalities are general and can be applied to the study of a variety of problems in contact mechanics; in particular, they are applied to the three representative mathematical models. We present numerical simulation results giving numerical evidence on the theoretically predicted optimal convergence order; we also provide mechanical interpretations of simulation results.
{"title":"Numerical analysis of hemivariational inequalities in contact mechanics","authors":"W. Han, M. Sofonea","doi":"10.1017/S0962492919000023","DOIUrl":"https://doi.org/10.1017/S0962492919000023","url":null,"abstract":"Contact phenomena arise in a variety of industrial process and engineering applications. For this reason, contact mechanics has attracted substantial attention from research communities. Mathematical problems from contact mechanics have been studied extensively for over half a century. Effort was initially focused on variational inequality formulations, and in the past ten years considerable effort has been devoted to contact problems in the form of hemivariational inequalities. This article surveys recent development in studies of hemivariational inequalities arising in contact mechanics. We focus on contact problems with elastic and viscoelastic materials, in the framework of linearized strain theory, with a particular emphasis on their numerical analysis. We begin by introducing three representative mathematical models which describe the contact between a deformable body in contact with a foundation, in static, history-dependent and dynamic cases. In weak formulations, the models we consider lead to various forms of hemivariational inequalities in which the unknown is either the displacement or the velocity field. Based on these examples, we introduce and study three abstract hemivariational inequalities for which we present existence and uniqueness results, together with convergence analysis and error estimates for numerical solutions. The results on the abstract hemivariational inequalities are general and can be applied to the study of a variety of problems in contact mechanics; in particular, they are applied to the three representative mathematical models. We present numerical simulation results giving numerical evidence on the theoretically predicted optimal convergence order; we also provide mechanical interpretations of simulation results.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"28 1","pages":"175 - 286"},"PeriodicalIF":14.2,"publicationDate":"2019-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492919000023","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46932286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-05-01DOI: 10.1017/S0962492919000059
S. Arridge, P. Maass, O. Öktem, C. Schönlieb
Recent research in inverse problems seeks to develop a mathematically coherent foundation for combining data-driven models, and in particular those based on deep learning, with domain-specific knowledge contained in physical–analytical models. The focus is on solving ill-posed inverse problems that are at the core of many challenging applications in the natural sciences, medicine and life sciences, as well as in engineering and industrial applications. This survey paper aims to give an account of some of the main contributions in data-driven inverse problems.
{"title":"Solving inverse problems using data-driven models","authors":"S. Arridge, P. Maass, O. Öktem, C. Schönlieb","doi":"10.1017/S0962492919000059","DOIUrl":"https://doi.org/10.1017/S0962492919000059","url":null,"abstract":"Recent research in inverse problems seeks to develop a mathematically coherent foundation for combining data-driven models, and in particular those based on deep learning, with domain-specific knowledge contained in physical–analytical models. The focus is on solving ill-posed inverse problems that are at the core of many challenging applications in the natural sciences, medicine and life sciences, as well as in engineering and industrial applications. This survey paper aims to give an account of some of the main contributions in data-driven inverse problems.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"28 1","pages":"1 - 174"},"PeriodicalIF":14.2,"publicationDate":"2019-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492919000059","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42196723","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-05-01DOI: 10.1017/S0962492919000047
Lin Lin, Jianfeng Lu, Lexing Ying
Kohn–Sham density functional theory (DFT) is the most widely used electronic structure theory. Despite significant progress in the past few decades, the numerical solution of Kohn–Sham DFT problems remains challenging, especially for large-scale systems. In this paper we review the basics as well as state-of-the-art numerical methods, and focus on the unique numerical challenges of DFT.
{"title":"Numerical methods for Kohn–Sham density functional theory","authors":"Lin Lin, Jianfeng Lu, Lexing Ying","doi":"10.1017/S0962492919000047","DOIUrl":"https://doi.org/10.1017/S0962492919000047","url":null,"abstract":"Kohn–Sham density functional theory (DFT) is the most widely used electronic structure theory. Despite significant progress in the past few decades, the numerical solution of Kohn–Sham DFT problems remains challenging, especially for large-scale systems. In this paper we review the basics as well as state-of-the-art numerical methods, and focus on the unique numerical challenges of DFT.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"28 1","pages":"405 - 539"},"PeriodicalIF":14.2,"publicationDate":"2019-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492919000047","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43079969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-04-25DOI: 10.1017/S0962492919000060
Jeffrey Larson, M. Menickelly, Stefan M. Wild
In many optimization problems arising from scientific, engineering and artificial intelligence applications, objective and constraint functions are available only as the output of a black-box or simulation oracle that does not provide derivative information. Such settings necessitate the use of methods for derivative-free, or zeroth-order, optimization. We provide a review and perspectives on developments in these methods, with an emphasis on highlighting recent developments and on unifying treatment of such problems in the non-linear optimization and machine learning literature. We categorize methods based on assumed properties of the black-box functions, as well as features of the methods. We first overview the primary setting of deterministic methods applied to unconstrained, non-convex optimization problems where the objective function is defined by a deterministic black-box oracle. We then discuss developments in randomized methods, methods that assume some additional structure about the objective (including convexity, separability and general non-smooth compositions), methods for problems where the output of the black-box oracle is stochastic, and methods for handling different types of constraints.
{"title":"Derivative-free optimization methods","authors":"Jeffrey Larson, M. Menickelly, Stefan M. Wild","doi":"10.1017/S0962492919000060","DOIUrl":"https://doi.org/10.1017/S0962492919000060","url":null,"abstract":"In many optimization problems arising from scientific, engineering and artificial intelligence applications, objective and constraint functions are available only as the output of a black-box or simulation oracle that does not provide derivative information. Such settings necessitate the use of methods for derivative-free, or zeroth-order, optimization. We provide a review and perspectives on developments in these methods, with an emphasis on highlighting recent developments and on unifying treatment of such problems in the non-linear optimization and machine learning literature. We categorize methods based on assumed properties of the black-box functions, as well as features of the methods. We first overview the primary setting of deterministic methods applied to unconstrained, non-convex optimization problems where the objective function is defined by a deterministic black-box oracle. We then discuss developments in randomized methods, methods that assume some additional structure about the objective (including convexity, separability and general non-smooth compositions), methods for problems where the output of the black-box oracle is stochastic, and methods for handling different types of constraints.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"28 1","pages":"287 - 404"},"PeriodicalIF":14.2,"publicationDate":"2019-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492919000060","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42600201","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-07-22DOI: 10.1017/S0962492919000011
S. Reich
Data assimilation addresses the general problem of how to combine model-based predictions with partial and noisy observations of the process in an optimal manner. This survey focuses on sequential data assimilation techniques using probabilistic particle-based algorithms. In addition to surveying recent developments for discrete- and continuous-time data assimilation, both in terms of mathematical foundations and algorithmic implementations, we also provide a unifying framework from the perspective of coupling of measures, and Schrödinger’s boundary value problem for stochastic processes in particular.
{"title":"Data assimilation: The Schrödinger perspective","authors":"S. Reich","doi":"10.1017/S0962492919000011","DOIUrl":"https://doi.org/10.1017/S0962492919000011","url":null,"abstract":"Data assimilation addresses the general problem of how to combine model-based predictions with partial and noisy observations of the process in an optimal manner. This survey focuses on sequential data assimilation techniques using probabilistic particle-based algorithms. In addition to surveying recent developments for discrete- and continuous-time data assimilation, both in terms of mathematical foundations and algorithmic implementations, we also provide a unifying framework from the perspective of coupling of measures, and Schrödinger’s boundary value problem for stochastic processes in particular.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"28 1","pages":"635 - 711"},"PeriodicalIF":14.2,"publicationDate":"2018-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492919000011","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49077082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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