A multiscale collocation method for fractional differential problems

We introduce a multiscale collocation method to numerically solve differential problems involving both ordinary and fractional derivatives of high order. The proposed method uses multiresolution analyses (MRA) as approximating spaces and takes advantage of a finite difference formula that allows us to express both ordinary and fractional derivatives of the approximating function in a closed form. Thus, the method is easy to implement, accurate and efficient. The convergence and the stability of the multiscale collocation method are proved and some numerical results are shown.We introduce a multiscale collocation method to numerically solve differential problems involving both ordinary and fractional derivatives of high order. The proposed method uses multiresolution analyses (MRA) as approximating spaces and takes advantage of a finite difference formula that allows us to express both ordinary and fractional derivatives of the approximating function in a closed form. Thus, the method is easy to implement, accurate and efficient. The convergence and the stability of the multiscale collocation method are proved and some numerical results are shown

Solitary waves in the Nonlinear Dirac Equation

In the present work, we consider the existence, stability, and dynamics of solitary waves in the nonlinear Dirac equation. We start by introducing the Soler model of self-interacting spinors, and discuss its localized waveforms in one, two, and three spatial dimensions and the equations they satisfy. We present the associated explicit solutions in one dimension and numerically obtain their analogues in higher dimensions. The stability is subsequently discussed from a theoretical perspective and then complemented with numerical computations. Finally, the dynamics of the solutions is explored and compared to its non-relativistic analogue, which is the nonlinear Schr{\"o}dinger equation. A few special topics are also explored, including the discrete variant of the nonlinear Dirac equation and its solitary wave properties, as well as the PT-symmetric variant of the model

Multipole-Preserving Quadratures for Discretization of Functions in Real-Space Electronic Structure Calculations

Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory (DFT) is given by the external potential or the pseudo-potential describing the interaction between ions and electrons. The accuracy of the collocation method used is therefore very important for the reliability of subsequent treatments like self-consistent field solutions of the electronic structure problems. By construction, the collocation method introduces numerical artifacts typical of real-space treatments, like the so-called egg-box error, that may spoil the numerical stability of the description when the real-space grid is too coarse. As the external potential is an input of the problem, even a highly precise computational treatment cannot cope this inconvenience. We present in this paper a new quadrature scheme that is able to exactly preserve the moments of a given analytic function even for large grid spacings, while reconciling with the traditional collocation method when the grid spacing is small enough. In the context of real-space electronic structure calculations, we show that this method improves considerably the stability of the results for large grid spacings, opening the path towards reliable low-accuracy DFT calculations with reduced number of degrees of freedom.Comment: 20 pages, 7 figure

A High-Order Kernel Method for Diffusion and Reaction-Diffusion Equations on Surfaces

In this paper we present a high-order kernel method for numerically solving diffusion and reaction-diffusion partial differential equations (PDEs) on smooth, closed surfaces embedded in $\mathbb{R}^d$. For two-dimensional surfaces embedded in $\mathbb{R}^3$, these types of problems have received growing interest in biology, chemistry, and computer graphics to model such things as diffusion of chemicals on biological cells or membranes, pattern formations in biology, nonlinear chemical oscillators in excitable media, and texture mappings. Our kernel method is based on radial basis functions (RBFs) and uses a semi-discrete approach (or the method-of-lines) in which the surface derivative operators that appear in the PDEs are approximated using collocation. The method only requires nodes at "scattered" locations on the surface and the corresponding normal vectors to the surface. Additionally, it does not rely on any surface-based metrics and avoids any intrinsic coordinate systems, and thus does not suffer from any coordinate distortions or singularities. We provide error estimates for the kernel-based approximate surface derivative operators and numerically study the accuracy and stability of the method. Applications to different non-linear systems of PDEs that arise in biology and chemistry are also presented

Optimal B-spline bases for the numerical solution of fractional differential problems

Efficient numerical methods to solve fractional differential problems are particularly required in order to approximate accurately the nonlocal behavior of the fractional derivative. The aim of the paper is to show how optimal B-spline bases allow us to construct accurate numerical methods that have a low computational cost. First of all, we describe in detail how to construct optimal B-spline bases on bounded intervals and recall their main properties. Then, we give the analytical expression of their derivatives of fractional order and use these bases in the numerical solution of fractional differential problems. Some numerical tests showing the good performances of the bases in solving a time-fractional diffusion problem by a collocation-Galerkin method are also displayed