Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

A bibliography on parallel and vector numerical algorithms

This is a bibliography of numerical methods. It also includes a number of other references on machine architecture, programming language, and other topics of interest to scientific computing. Certain conference proceedings and anthologies which have been published in book form are listed also

MgNO: Efficient Parameterization of Linear Operators via Multigrid

In this work, we propose a concise neural operator architecture for operator learning. Drawing an analogy with a conventional fully connected neural network, we define the neural operator as follows: the output of the $i$-th neuron in a nonlinear operator layer is defined by $\mathcal O_i(u) = \sigma\left( \sum_j \mathcal W_{ij} u + \mathcal B_{ij}\right)$. Here, $\mathcal W_{ij}$ denotes the bounded linear operator connecting $j$-th input neuron to $i$-th output neuron, and the bias $\mathcal B_{ij}$ takes the form of a function rather than a scalar. Given its new universal approximation property, the efficient parameterization of the bounded linear operators between two neurons (Banach spaces) plays a critical role. As a result, we introduce MgNO, utilizing multigrid structures to parameterize these linear operators between neurons. This approach offers both mathematical rigor and practical expressivity. Additionally, MgNO obviates the need for conventional lifting and projecting operators typically required in previous neural operators. Moreover, it seamlessly accommodates diverse boundary conditions. Our empirical observations reveal that MgNO exhibits superior ease of training compared to other CNN-based models, while also displaying a reduced susceptibility to overfitting when contrasted with spectral-type neural operators. We demonstrate the efficiency and accuracy of our method with consistently state-of-the-art performance on different types of partial differential equations (PDEs)

Symbol Based Convergence Analysis in Block Multigrid Methods with applications for Stokes problems

The main focus of this paper is the study of efficient multigrid methods for large linear system with a particular saddle-point structure. In particular, we propose a symbol based convergence analysis for problems that have a hidden block Toeplitz structure. Then, they can be investigated focusing on the properties of the associated generating function $\mathbf{f}$, which consequently is a matrix-valued function with dimension depending on the block of the problem. As numerical tests we focus on the matrix sequence stemming from the finite element approximation of the Stokes equation. We show the efficiency of the methods studying the hidden $9\times 9$ block structure of the obtained matrix sequence proposing an efficient algebraic multigrid method with convergence rate independent of the matrix size. Moreover, we present several numerical tests comparing the results with different known strategies

Spectral features of matrix-sequences, GLT, symbol, and application in preconditioning Krylov methods, image deblurring, and multigrid algorithms.

The final purpose of any scientific discipline can be regarded as the solution of real-world problems. With this aim, a mathematical modeling of the considered phenomenon is often compulsory. Closed-form solutions of the arising functional equations are usually not available and numerical discretization techniques are required. In this setting, the discretization of an infinite-dimensional linear equation via some linear approximation method, leads to a sequence of linear systems of increasing dimension whose coefficient matrices could inherit a structure from the continuous problem. For instance, the numerical approximation by local methods of constant or nonconstant coefficients systems of Partial Differential Equations (PDEs) over multidimensional domains, gives rise to multilevel block Toeplitz or to Generalized Locally Toeplitz (GLT) sequences, respectively. In the context of structured matrices, the convergence properties of iterative methods, like multigrid or preconditioned Krylov techniques, are strictly related to the notion of symbol, a function whose role relies in describing the asymptotical distribution of the spectrum. This thesis can be seen as a byproduct of the combined use of powerful tools like symbol, spectral distribution, and GLT, when dealing with the numerical solution of structured linear systems. We approach such an issue both from a theoretical and practical viewpoint. On the one hand, we enlarge some known spectral distribution tools by proving the eigenvalue distribution of matrix-sequences obtained as combination of some algebraic operations on multilevel block Toeplitz matrices. On the other hand, we take advantage of the obtained results for designing efficient preconditioning techniques. Moreover, we focus on the numerical solution of structured linear systems coming from the following applications: image deblurring, fractional diffusion equations, and coupled PDEs. A spectral analysis of the arising structured sequences allows us either to study the convergence and predict the behavior of preconditioned Krylov and multigrid methods applied to the coefficient matrices, or to design effective preconditioners and multigrid solvers for the associated linear systems