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We introduce and analyze various Regularized Combined Field Integral Equations (CFIER) formulations of time-harmonic Navier equations in media with piece-wise constant material properties. These formulations can be derived systematically starting from suitable coercive approximations of Dirichlet-to-Neumann operators (DtN), and we present a periodic pseudodifferential calculus framework within which the well posedness of CIER formulations can be established. We also use the DtN approximations to derive and analyze Optimized Schwarz (OS) methods for the solution of elastodynamics transmission problems. The pseudodifferential calculus we develop in this paper relies on careful singularity splittings of the kernels of Navier boundary integral operators which is also the basis of high-order Nystr\"om quadratures for their discretizations. Based on these high-order discretizations we investigate the rate of convergence of iterative solvers applied to CFIER and OS formulations of scattering and transmission problems. We present a variety of numerical results that illustrate that the CFIER methodology leads to important computational savings over the classical CFIE one, whenever iterative solvers are used for the solution of the ensuing discretized boundary integral equations. Finally, we show that the OS methods are competitive in the high-frequency high-contrast regime.

A central quest of probing is to uncover how pre-trained models encode a linguistic property within their representations. An encoding, however, might be spurious-i.e., the model might not rely on it when making predictions. In this paper, we try to find encodings that the model actually uses, introducing a usage-based probing setup. We first choose a behavioral task which cannot be solved without using the linguistic property. Then, we attempt to remove the property by intervening on the model's representations. We contend that, if an encoding is used by the model, its removal should harm the performance on the chosen behavioral task. As a case study, we focus on how BERT encodes grammatical number, and on how it uses this encoding to solve the number agreement task. Experimentally, we find that BERT relies on a linear encoding of grammatical number to produce the correct behavioral output. We also find that BERT uses a separate encoding of grammatical number for nouns and verbs. Finally, we identify in which layers information about grammatical number is transferred from a noun to its head verb.

In this paper we generalize Dillon's switching method to characterize the exact $c$-differential uniformity of functions constructed via this method. More precisely, we modify some PcN/APcN and other functions with known $c$-differential uniformity in a controllable number of coordinates to render more such functions. We present several applications of the method in constructing PcN and APcN functions with respect to all $c\neq 1$. As a byproduct, we generalize some result of [Y. Wu, N. Li, X. Zeng, {\em New PcN and APcN functions over finite fields}, Designs Codes Crypt. 89 (2021), 2637--2651]. Computational results rendering functions with low differential uniformity, as well as, other good cryptographic properties are sprinkled throughout the paper.

In this work, we introduce a novel approach to formulating an artificial viscosity for shock capturing in nonlinear hyperbolic systems by utilizing the property that the solutions of hyperbolic conservation laws are not reversible in time in the vicinity of shocks. The proposed approach does not require any additional governing equations or a priori knowledge of the hyperbolic system in question, is independent of the mesh and approximation order, and requires the use of only one tunable parameter. The primary novelty is that the resulting artificial viscosity is unique for each component of the conservation law which is advantageous for systems in which some components exhibit discontinuities while others do not. The efficacy of the method is shown in numerical experiments of multi-dimensional hyperbolic conservation laws such as nonlinear transport, Euler equations, and ideal magnetohydrodynamics using a high-order discontinuous spectral element method on unstructured grids.

In this article we suggest two discretization methods based on isogeometric analysis (IGA) for planar linear elasticity. On the one hand, we apply the well-known ansatz of weakly imposed symmetry for the stress tensor and obtain a well-posed mixed formulation. Such modified mixed problems have been already studied by different authors. But we concentrate on the exploitation of IGA results to handle also curved boundary geometries. On the other hand, we consider the more complicated situation of strong symmetry, i.e. we discretize the mixed weak form determined by the so-called Hellinger-Reissner variational principle. We show the existence of suitable approximate fields leading to an inf-sup stable saddle-point problem. For both discretization approaches we prove convergence statements and in case of weak symmetry we illustrate the approximation behavior by means of several numerical experiments.

Multigrid is a powerful solver for large-scale linear systems arising from discretized partial differential equations. The convergence theory of multigrid methods for symmetric positive definite problems has been well developed over the past decades, while, for nonsymmetric problems, such theory is still not mature. As a foundation for multigrid analysis, two-grid convergence theory plays an important role in motivating multigrid algorithms. Regarding two-grid methods for nonsymmetric problems, most previous works focus on the spectral radius of iteration matrix or rely on convergence measures that are typically difficult to compute in practice. Moreover, the existing results are confined to two-grid methods with exact solution of the coarse-grid system. In this paper, we analyze the convergence of a two-grid method for nonsymmetric positive definite problems (e.g., linear systems arising from the discretizations of convection-diffusion equations). In the case of exact coarse solver, we establish an elegant identity for characterizing two-grid convergence factor, which is measured by a smoother-induced norm. The identity can be conveniently used to derive a class of optimal restriction operators and analyze how the convergence factor is influenced by restriction. More generally, we present some convergence estimates for an inexact variant of the two-grid method, in which both linear and nonlinear coarse solvers are considered.

Convection-diffusion-reaction equations model the conservation of scalar quantities. From the analytic point of view, solution of these equations satisfy under certain conditions maximum principles, which represent physical bounds of the solution. That the same bounds are respected by numerical approximations of the solution is often of utmost importance in practice. The mathematical formulation of this property, which contributes to the physical consistency of a method, is called Discrete Maximum Principle (DMP). In many applications, convection dominates diffusion by several orders of magnitude. It is well known that standard discretizations typically do not satisfy the DMP in this convection-dominated regime. In fact, in this case, it turns out to be a challenging problem to construct discretizations that, on the one hand, respect the DMP and, on the other hand, compute accurate solutions. This paper presents a survey on finite element methods, with a main focus on the convection-dominated regime, that satisfy a local or a global DMP. The concepts of the underlying numerical analysis are discussed. The survey reveals that for the steady-state problem there are only a few discretizations, all of them nonlinear, that at the same time satisfy the DMP and compute reasonably accurate solutions, e.g., algebraically stabilized schemes. Moreover, most of these discretizations have been developed in recent years, showing the enormous progress that has been achieved lately. Methods based on algebraic stabilization, nonlinear and linear ones, are currently as well the only finite element methods that combine the satisfaction of the global DMP and accurate numerical results for the evolutionary equations in the convection-dominated situation.

The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory.

Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, Chignolin and Bovine Pancreatic Trypsin Inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.