Sparse spectral methods for integral equations and equilibrium measures

In this thesis, we introduce new numerical approaches to two important types of integral equation problems using sparse spectral methods. First, linear as well as nonlinear Volterra integral and integro-differential equations and second, power-law integral equations on d-dimensional balls involved in the solution of equilibrium measure problems. These methods are based on ultraspherical spectral methods and share key properties and advantages as a result of their joint starting point: By working in appropriately weighted orthogonal Jacobi polynomial bases, we obtain recursively generated banded operators allowing us to obtain high precision solutions at low computational cost. This thesis consists of three chapters in which the background of the above-mentioned problems and methods are respectively introduced in the context of their mathematical theory and applications, the necessary results to construct the operators and obtain solutions are proved and the method's applicability and efficiency are showcased by comparing them with current state-of-the-art approaches and analytic results where available. The first chapter gives a general scope introduction to sparse spectral methods using Jacobi polynomials in one and higher dimensions. The second chapter concerns the numerical solution of Volterra integral equations. The introduced method achieves exponential convergence and works for general kernels, a major advantage over comparable methods which are limited to convolution kernels. The third chapter introduces an approximately banded method to solve power law kernel equilibrium measures in arbitrary dimensional balls. This choice of domain is suggested by the radial symmetry of the problem and analytic results on the supports of the resulting measures. For our method, we obtain the crucial property of computational cost independent of the dimension of the domain, a major contrast to particle simulations which are the current standard approach to these problems and scale extremely poorly with both the dimension and the number of particles.Open Acces

Computation of power law equilibrium measures on balls of arbitrary dimension

We present a numerical approach for computing attractive-repulsive power law equilibrium measures in arbitrary dimension. We prove new recurrence relationships for radial Jacobi polynomials on d-dimensional ball domains, providing a substantial generalization of the work started in Gutleb et al. (Math Comput 9:2247–2281, 2022) for the one-dimensional case based on recurrence relationships of Riesz potentials on arbitrary dimensional balls. Among the attractive features of the numerical method are good efficiency due to recursively generated banded and approximately banded Riesz potential operators and computational complexity independent of the dimension d, in stark constrast to the widely used particle swarm simulation approaches for these problems which scale catastrophically with the dimension. We present several numerical experiments to showcase the accuracy and applicability of the method and discuss how our method compares with alternative numerical approaches and conjectured analytical solutions which exist for certain special cases. Finally, we discuss how our method can be used to explore the analytically poorly understood gap formation boundary to spherical shell support

A static memory sparse spectral method for time-fractional PDEs in arbitrary dimensions

We introduce a method which provides accurate numerical solutions to fractional-in-time partial differential equations posed on $[0,T] \times \Omega$ with $\Omega \subset \mathbb{R}^d$ without the excessive memory requirements associated with the nonlocal fractional derivative operator operator. Our approach combines recent advances in the development and utilization of multivariate sparse spectral methods as well as fast methods for the computation of Gauss quadrature nodes with recursive non-classical methods for the Caputo fractional derivative of general fractional order $\alpha > 0$. An attractive feature of the method is that it has minimal theoretical overhead when using it on any domain $\Omega$ on which an orthogonal polynomial basis is already available. We discuss the memory requirements of the method, present several numerical experiments demonstrating the method's performance in solving time-fractional PDEs on intervals, triangles and disks and derive error bounds which suggest sensible convergence strategies. As an important model problem for this approach we consider a type of wave equation with time-fractional dampening related to acoustic waves in viscoelastic media with applications in the physics of medical ultrasound and outline future research steps required to use such methods for the reverse problem of image reconstruction from sensor data.Comment: 28 pages, 13 figure

Explicit fractional Laplacians and Riesz potentials of classical functions

We prove and collect numerous explicit and computable results for the fractional Laplacian $(-\Delta)^s f(x)$ with $s>0$ as well as its whole space inverse, the Riesz potential, $(-\Delta)^{-s}f(x)$ with $s\in\left(0,\frac{1}{2}\right)$. Choices of $f(x)$ include weighted classical orthogonal polynomials such as the Legendre, Chebyshev, Jacobi, Laguerre and Hermite polynomials, or first and second kind Bessel functions with or without sinusoid weights. Some higher dimensional fractional Laplacians and Riesz potentials of generalized Zernike polynomials on the unit ball and its complement as well as whole space generalized Laguerre polynomials are also discussed. The aim of this paper is to aid in the continued development of numerical methods for problems involving the fractional Laplacian or the Riesz potential in bounded and unbounded domains -- both directly by providing useful basis or frame functions for spectral method approaches and indirectly by providing accessible ways to construct computable toy problems on which to test new numerical methods.Comment: 37 pages, 7 tables, 2 figure

Atomic Cluster Expansion without Self-Interaction

The Atomic Cluster Expansion (ACE) (Drautz, Phys. Rev. B 99, 2019) has been widely applied in high energy physics, quantum mechanics and atomistic modeling to construct many-body interaction models respecting physical symmetries. Computational efficiency is achieved by allowing non-physical self-interaction terms in the model. We propose and analyze an efficient method to evaluate and parameterize an orthogonal, or, non-self-interacting cluster expansion model. We present numerical experiments demonstrating improved conditioning and more robust approximation properties than the original expansion in regression tasks both in simplified toy problems and in applications in the machine learning of interatomic potentials.Comment: Typo fix and minor changes in wording in v

Polynomial and rational measure modifications of orthogonal polynomials via infinite-dimensional banded matrix factorizations

We describe fast algorithms for approximating the connection coefficients between a family of orthogonal polynomials and another family with a polynomially or rationally modified measure. The connection coefficients are computed via infinite-dimensional banded matrix factorizations and may be used to compute the modified Jacobi matrices all in linear complexity with respect to the truncation degree. A family of orthogonal polynomials with modified classical weights is constructed that support banded differentiation matrices, enabling sparse spectral methods with modified classical orthogonal polynomials

Nanoparticles in the environment: assessment using the causal diagram approach

Nanoparticles (NPs) cause concern for health and safety as their impact on the environment and humans is not known. Relatively few studies have investigated the toxicological and environmental effects of exposure to naturally occurring NPs (NNPs) and man-made or engineered NPs (ENPs) that are known to have a wide variety of effects once taken up into an organism