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Following conservative solutions of the nonlinear variational wave equation $u_{tt}-c(u)(c(u)u_x)_x=0$ along forward and backward characteristics, we identify criteria, which guarantee that wave breaking either occurs in the nearby future or occurred recently. Thereafter, we apply the established criteria to show that not every traveling wave solution is a conservative solution. Furthermore, we show that conservative solutions can locally behave like solutions to the linear wave equation and hence energy that concentrates on sets of measure zero might remain concentrated instead of spreading out immediately., Comment: 36 pages, 5 figures

Does a machine learning model actually gain an understanding of the material space? We answer this question in the affirmative on the example of the OptiMate model, a graph attention network trained to predict the optical properties of semiconductors and insulators. By applying the UMAP dimensionality reduction technique to its latent embeddings, we demonstrate that the model captures a nuanced and interpretable representation of the materials space, reflecting chemical and physical principles, without any user-induced bias. This enables clustering of almost 10,000 materials based on optical properties and chemical similarities. Beyond this understanding, we demonstrate how the learned material space can be used to identify more sustainable alternatives to critical materials in energy-related technologies, such as photovoltaics. These findings demonstrate the dual utility of machine learning models in materials science: Accurately predicting material properties while providing insights into the underlying materials space. The approach demonstrates the broader potential of leveraging learned materials spaces for the discovery and design of materials for diverse applications, and is easily applicable to any state-of-the-art machine learning model.

The solid acids CsH$_2$PO$_4$ and Cs$_7$(H$_4$PO$_4$)(H$_2$PO$_4$)$_8$ pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recently developed machine-learned force field (MLFF) MACE to model the proton dynamics on nanosecond time scales for these systems and compare its performance with long-term ab initio molecular dynamics (AIMD) simulations. The MACE-MP-0 foundation model shows remarkable performance for all observables derived from molecular dynamics (MD) simulations, but minor quantitative discrepancies remain compared to the AIMD reference data. However, we show that minimal fine-tuning -- fitting to as little as 1 ps of AIMD data -- leads to full quantitative agreement between the radial distribution functions of MACE force field and AIMD simulations. In addition, we show that traditional long-term AIMD simulations fail to capture the correct qualitative trends in diffusion coefficients and activation energies for these solid acids due to the limited accessible time scale. In contrast, accurate and convergent diffusion coefficients can be reliably obtained through multi-nanosecond long MD simulations using machine-learned force fields. The obtained qualitative and quantitative behavior of the converged diffusion coefficients and activation energies now matches the experimental trends for both solid acids, in contrast to previous AIMD simulations that yielded a qualitatively wrong picture.

We prove that $\alpha$-dissipative solutions to the Cauchy problem of the Hunter-Saxton equation, where $\alpha \in W^{1, \infty}(\mathbb{R}, [0, 1))$, can be computed numerically with order $\mathcal{O}(\Delta x^{{1}/{8}}+\Delta x^{{\beta}/{4}})$ in $L^{\infty}(\mathbb{R})$, provided there exist constants $C > 0$ and $\beta \in (0, 1]$ such that the initial spatial derivative $\bar{u}_{x}$ satisfies $\|\bar{u}_x(\cdot + h) - \bar{u}_x(\cdot)\|_2 \leq Ch^{\beta}$ for all $h \in (0, 2]$. The derived convergence rate is exemplified by a number of numerical experiments., Comment: 45 pages, 10 figures; Corrected a crucial typo in Definition 3.5 and some other typos in the text

Predicting spectra and related properties such as the dielectric function of crystalline materials based on machine learning has a huge, hitherto unexplored, technological potential. For this reason, we create an ab initio database of 9915 dielectric tensors of semiconductors and insulators calculated in the independent-particle approximation (IPA). In addition, we present the OptiMate family of machine learning models, a series of graph attention neural networks (GAT) trained to predict the dielectric function and refractive index. OptiMate yields accurate prediction of spectra of semiconductors using only their crystal structure. Smooth, artifact-free curves are obtained without these properties being enforced by penalties.

We propose a new numerical method for $\alpha$-dissipative solutions of the Hunter-Saxton equation, where $\alpha$ belongs to $W^{1, \infty}(\mathbb{R}, [0, 1))$. The method combines a projection operator with a generalized method of characteristics and an iteration scheme, which is based on enforcing minimal time steps whenever breaking times cluster. Numerical examples illustrate that these minimal time steps increase the efficiency of the algorithm substantially. Moreover, convergence of the wave profile is shown in $C([0, T], L^{\infty}(\mathbb{R}))$ for any finite $T \geq 0$., Comment: 42 pages, 5 figures; Some minor changes to the text and corrected some typos

We show that the Cauchy problem for the Camassa-Holm equation has a unique, global, weak, and dissipative solution for any initial data $u_0\in H^1(\mathbb{R})$, such that $u_{0,x}$ is bounded from above almost everywhere. In particular, we establish a one-to-one correspondence between the properties specific to the dissipative solutions and a solution operator associating to each initial data exactly one solution., Comment: 41 pages, 3 figures

A convergent numerical method for $\alpha$-dissipative solutions of the Hunter-Saxton equation is derived. The method is based on applying a tailor-made projection operator to the initial data, and then solving exactly using the generalized method of characteristics. The projection step is the only step that introduces any approximation error. It is therefore crucial that its design ensures not only a good approximation of the initial data, but also that errors due to the energy dissipation at later times remain small. Furthermore, it is shown that the main quantity of interest, the wave profile, converges in $L^{\infty}$ for all $t \geq 0$, while a subsequence of the energy density converges weakly for almost every time., Comment: 51 pages, 9 figures. Corrected some typos in the appendix

We explore the Lipschitz stability of solutions to the Hunter-Saxton equation with respect to the initial data. In particular, we study the stability of $ \alpha $-dissipative solutions constructed using a generalised method of characteristics approach, where $\alpha$ is a function determining the energy loss at each position in space., Comment: 43 pages

This paper provides an asymptotic description of a solution to the Burgers-Hilbert equation in a neighborhood of a point where two shocks interact. The solution is obtained as the sum of a function with $H^2$ regularity away from the shocks plus a corrector term having an asymptotic behavior like |x|ln|x| close to each shock. A key step in the analysis is the construction of piecewise smooth solutions with a single shock for a general class of initial data., Comment: 47 pages

We show that the Hunter-Saxton equation $u_t+uu_x=\frac14\big(\int_{-\infty}^x d\mu(t,z)- \int^{\infty}_x d\mu(t,z)\big)$ and $\mu_t+(u\mu)_x=0$ has a unique, global, weak, and conservative solution $(u,\mu)$ of the Cauchy problem on the line., Comment: 54 pages

It is well-known that by requiring solutions of the Camassa--Holm equation to satisfy a particular local conservation law for the energy in the weak sense, one obtains what is known as conservative solutions. As conservative solutions preserve energy, one might be inclined to think that any solitary traveling wave is conservative. However, in this paper we prove that this is not true for the traveling waves known as stumpons. We illustrate this result by comparing the stumpon to simulations produced by a recently developed numerical scheme for conservative solutions., Comment: 25 pages, 5 figures

We study the Lipschitz stability in time for $\alpha$-dissipative solutions to the Hunter-Saxton equation, where $\alpha \in [0,1]$ is a constant. We define metrics in both Lagrangian and Eulerian coordinates, and establish Lipschitz stability for those metrics., Comment: Third Version: Corrected some typos and small mistakes noticed after submission. Added a missing condition in the definition of the set of Eulerian coordinates

We study traveling wave solutions of the nonlinear variational wave equation. In particular, we show how to obtain global, bounded, weak traveling wave solutions from local, classical ones. The resulting waves consist of monotone and constant segments, glued together at points where at least one one-sided derivative is unbounded. Applying the method of proof to the Camassa--Holm equation, we recover some well-known results on its traveling wave solutions., Comment: 18 pages, 6 figures

We derive a new generalization of the nonlinear variational wave equation. We prove existence of local, smooth solutions for this system. As a limiting case, we recover the nonlinear variational wave equation., Comment: 175 pages, 7 figures

We present two semidiscretizations of the Camassa-Holm equation in periodic domains based on variational formulations and energy conservation. The first is a periodic version of an existing conservative multipeakon method on the real line, for which we propose efficient computation algorithms inspired by works of Camassa and collaborators. The second method, and of primary interest, is the periodic counterpart of a novel discretization of a two-component Camassa-Holm system based on variational principles in Lagrangian variables. Applying explicit ODE solvers to integrate in time, we compare the variational discretizations to existing methods over several numerical examples., Comment: 45 pages, 14 figures

In the article a convergent numerical method for conservative solutions of the Hunter--Saxton equation is derived. The method is based on piecewise linear projections, followed by evolution along characteristics where the time step is chosen in order to prevent wave breaking. Convergence is obtained when the time step is proportional to the square root of the spatial step size, which is a milder restriction than the common CFL condition for conservation laws.

We discuss a PL analogue of Morse theory for PL manifolds. There are several notions of regular and critical points. A point is homologically regular if the homology does not change when passing through its level, it is strongly regular if the function can serve as one coordinate in a chart. Several criteria for strong regularity are presented. In particular we show that in low dimensions $d \leq 4$ a homologically regular point on a PL $d$-manifold is always strongly regular. Examples show that this fails to hold in higher dimensions $d \geq 5$. One of our constructions involves an 8-vertex embedding of the dunce hat into a polytopal 4-sphere with 8 vertices such that a regular neighborhood is Mazur's contractible 4-manifold., Comment: 24 pages, 3 figures

We analyze stability of conservative solutions of the Cauchy problem on the line for the Camassa--Holm (CH) equation. Generically, the solutions of the CH equation develop singularities with steep gradients while preserving continuity of the solution itself. In order to obtain uniqueness, one is required to augment the equation itself by a measure that represents the associated energy, and the breakdown of the solution is associated with a complicated interplay where the measure becomes singular. The main result in this paper is the construction of a Lipschitz metric that compares two solutions of the CH equation with the respective initial data. The Lipschitz metric is based on the use of the Wasserstein metric.