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The numerical solution of a linear Schr\"odinger equation in the semiclassical regime is very well understood in a torus $\mathbb{T}^d$. A raft of modern computational methods are precise and affordable, while conserving energy and resolving high oscillations very well. This, however, is far from the case with regard to its solution in $\mathbb{R}^d$, a setting more suitable for many applications. In this paper we extend the theory of splitting methods to this end. The main idea is to derive the solution using a spectral method from a combination of solutions of the free Schr\"odinger equation and of linear scalar ordinary differential equations, in a symmetric Zassenhaus splitting method. This necessitates detailed analysis of certain orthonormal spectral bases on the real line and their evolution under the free Schr\"odinger operator.

We present a new finite-sample analysis of M-estimators of locations in $\mathbb{R}^d$ using the tool of the influence function. In particular, we show that the deviations of an M-estimator can be controlled thanks to its influence function (or its score function) and then, we use concentration inequality on M-estimators to investigate the robust estimation of the mean in high dimension in a corrupted setting (adversarial corruption setting) for bounded and unbounded score functions. For a sample of size $n$ and covariance matrix $\Sigma$, we attain the minimax speed $\sqrt{Tr(\Sigma)/n}+\sqrt{\|\Sigma\|_{op}\log(1/\delta)/n}$ with probability larger than $1-\delta$ in a heavy-tailed setting. One of the major advantages of our approach compared to others recently proposed is that our estimator is tractable and fast to compute even in very high dimension with a complexity of $O(nd\log(Tr(\Sigma)))$ where $n$ is the sample size and $\Sigma$ is the covariance matrix of the inliers. In practice, the code that we make available for this article proves to be very fast.

We consider the deformation of a geological structure with non-intersecting faults that can be represented by a layered system of viscoelastic bodies satisfying rate- and state-depending friction conditions along the common interfaces. We derive a mathematical model that contains classical Dieterich- and Ruina-type friction as special cases and accounts for possibly large tangential displacements. Semi-discretization in time by a Newmark scheme leads to a coupled system of non-smooth, convex minimization problems for rate and state to be solved in each time step. Additional spatial discretization by a mortar method and piecewise constant finite elements allows for the decoupling of rate and state by a fixed point iteration and efficient algebraic solution of the rate problem by truncated non-smooth Newton methods. Numerical experiments with a spring slider and a layered multiscale system illustrate the behavior of our model as well as the efficiency and reliability of the numerical solver.

Partial Differential Equations (PDEs) describe several problems relevant to many fields of applied sciences, and their discrete counterparts typically involve the solution of sparse linear systems. In this context, we focus on the analysis of the computational aspects related to the solution of large and sparse linear systems with HPC solvers, by considering the performances of direct and iterative solvers in terms of computational efficiency, scalability, and numerical accuracy. Our aim is to identify the main criteria to support application-domain specialists in the selection of the most suitable solvers, according to the application requirements and available resources. To this end, we discuss how the numerical solver is affected by the regular/irregular discretisation of the input domain, the discretisation of the input PDE with piecewise linear or polynomial basis functions, which generally result in a higher/lower sparsity of the coefficient matrix, and the choice of different initial conditions, which are associated with linear systems with multiple right-hand side terms. Finally, our analysis is independent of the characteristics of the underlying computational architectures, and provides a methodological approach that can be applied to different classes of PDEs or with approximation problems.

We construct several classes of neural networks with ReLU and BiSU (Binary Step Unit) activations, which exactly emulate the lowest order Finite Element (FE) spaces on regular, simplicial partitions of polygonal and polyhedral domains $\Omega \subset \mathbb{R}^d$, $d=2,3$. For continuous, piecewise linear (CPwL) functions, our constructions generalize previous results in that arbitrary, regular simplicial partitions of $\Omega$ are admitted, also in arbitrary dimension $d\geq 2$. Vector-valued elements emulated include the classical Raviart-Thomas and the first family of N\'{e}d\'{e}lec edge elements on triangles and tetrahedra. Neural Networks emulating these FE spaces are required in the correct approximation of boundary value problems of electromagnetism in nonconvex polyhedra $\Omega \subset \mathbb{R}^3$, thereby constituting an essential ingredient in the application of e.g. the methodology of ``physics-informed NNs'' or ``deep Ritz methods'' to electromagnetic field simulation via deep learning techniques. They satisfy exact (De Rham) sequence properties, and also spawn discrete boundary complexes on $\partial\Omega$ which satisfy exact sequence properties for the surface divergence and curl operators $\mathrm{div}_\Gamma$ and $\mathrm{curl}_\Gamma$, respectively, thereby enabling ``neural boundary elements'' for computational electromagnetism. We indicate generalizations of our constructions to higher-order compatible spaces and other, non-compatible classes of discretizations in particular the Crouzeix-Raviart elements and Hybridized, Higher Order (HHO) methods.

Uncertainty quantification plays an important role in problems that involve inferring a parameter of an initial value problem from observations of the solution. Conrad et al.\ (\textit{Stat.\ Comput.}, 2017) proposed randomisation of deterministic time integration methods as a strategy for quantifying uncertainty due to the unknown time discretisation error. We consider this strategy for systems that are described by deterministic, possibly time-dependent operator differential equations defined on a Banach space or a Gelfand triple. Our main results are strong error bounds on the random trajectories measured in Orlicz norms, proven under a weaker assumption on the local truncation error of the underlying deterministic time integration method. Our analysis establishes the theoretical validity of randomised time integration for differential equations in infinite-dimensional settings.

High-order implicit shock tracking is a new class of numerical methods to approximate solutions of conservation laws with non-smooth features. These methods align elements of the computational mesh with non-smooth features to represent them perfectly, allowing high-order basis functions to approximate smooth regions of the solution without the need for nonlinear stabilization, which leads to accurate approximations on traditionally coarse meshes. The hallmark of these methods is the underlying optimization formulation whose solution is a feature-aligned mesh and the corresponding high-order approximation to the flow; the key challenge is robustly solving the central optimization problem. In this work, we develop a robust optimization solver for high-order implicit shock tracking methods so they can be reliably used to simulate complex, high-speed, compressible flows in multiple dimensions. The proposed method integrates practical robustness measures into a sequential quadratic programming method, including dimension- and order-independent simplex element collapses, mesh smoothing, and element-wise solution re-initialization, which prove to be necessary to reliably track complex discontinuity surfaces, such as curved and reflecting shocks, shock formation, and shock-shock interaction. A series of nine numerical experiments -- including two- and three-dimensional compressible flows with complex discontinuity surfaces -- are used to demonstrate: 1) the robustness of the solver, 2) the meshes produced are high-quality and track continuous, non-smooth features in addition to discontinuities, 3) the method achieves the optimal convergence rate of the underlying discretization even for flows containing discontinuities, and 4) the method produces highly accurate solutions on extremely coarse meshes relative to approaches based on shock capturing.

This paper is concerned with the asymptotic distribution of the largest eigenvalues for some nonlinear random matrix ensemble stemming from the study of neural networks. More precisely we consider $M= \frac{1}{m} YY^\top$ with $Y=f(WX)$ where $W$ and $X$ are random rectangular matrices with i.i.d. centered entries. This models the data covariance matrix or the Conjugate Kernel of a single layered random Feed-Forward Neural Network. The function $f$ is applied entrywise and can be seen as the activation function of the neural network. We show that the largest eigenvalue has the same limit (in probability) as that of some well-known linear random matrix ensembles. In particular, we relate the asymptotic limit of the largest eigenvalue for the nonlinear model to that of an information-plus-noise random matrix, establishing a possible phase transition depending on the function $f$ and the distribution of $W$ and $X$. This may be of interest for applications to machine learning.

The modeling of optical wave propagation in optical fiber is a task of fast and accurate solving the nonlinear Schr\"odinger equation (NLSE), and can enable the research progress and system design of optical fiber communications, which are the infrastructure of modern communication systems. Traditional modeling of fiber channels using the split-step Fourier method (SSFM) has long been regarded as challenging in long-haul wavelength division multiplexing (WDM) optical fiber communication systems because it is extremely time-consuming. Here we propose a linear-nonlinear feature decoupling distributed (FDD) waveform modeling scheme to model long-haul WDM fiber channel, where the channel linear effects are modelled by the NLSE-derived model-driven methods and the nonlinear effects are modelled by the data-driven deep learning methods. Meanwhile, the proposed scheme only focuses on one-span fiber distance fitting, and then recursively transmits the model to achieve the required transmission distance. The proposed modeling scheme is demonstrated to have high accuracy, high computing speeds, and robust generalization abilities for different optical launch powers, modulation formats, channel numbers and transmission distances. The total running time of FDD waveform modeling scheme for 41-channel 1040-km fiber transmission is only 3 minutes versus more than 2 hours using SSFM for each input condition, which achieves a 98% reduction in computing time. Considering the multi-round optimization by adjusting system parameters, the complexity reduction is significant. The results represent a remarkable improvement in nonlinear fiber modeling and open up novel perspectives for solution of NLSE-like partial differential equations and optical fiber physics problems.

In this paper, we study the optimal convergence rate for distributed convex optimization problems in networks. We model the communication restrictions imposed by the network as a set of affine constraints and provide optimal complexity bounds for four different setups, namely: the function $F(\xb) \triangleq \sum_{i=1}^{m}f_i(\xb)$ is strongly convex and smooth, either strongly convex or smooth or just convex. Our results show that Nesterov's accelerated gradient descent on the dual problem can be executed in a distributed manner and obtains the same optimal rates as in the centralized version of the problem (up to constant or logarithmic factors) with an additional cost related to the spectral gap of the interaction matrix. Finally, we discuss some extensions to the proposed setup such as proximal friendly functions, time-varying graphs, improvement of the condition numbers.