Estudio sobre convergencia y dinámica de los métodos de Newton, Stirling y alto orden

Las matemáticas, desde el origen de esta ciencia, han estado al servicio de la sociedad tratando de dar respuesta a los problemas que surgían. Hoy en día sigue siendo así, el desarrollo de las matemáticas está ligado a la demanda de otras ciencias que necesitan dar solución a situaciones concretas y reales. La mayoría de los problemas de ciencia e ingeniería no pueden resolverse usando ecuaciones lineales, es por tanto que hay que recurrir a las ecuaciones no lineales para modelizar dichos problemas (Amat, 2008; véase también Argyros y Magreñán, 2017, 2018), entre otros. El conflicto que presentan las ecuaciones no lineales es que solo en unos pocos casos es posible encontrar una solución única, por tanto, en la mayor parte de los casos, para resolverlas hay que recurrir a los métodos iterativos. Los métodos iterativos generan, a partir de un punto inicial, una sucesión que puede converger o no a la solución

Fondements mathématiques et numériques de la méthode des pseudo-potentiels

The contributions of this thesis consist of three main results. The first result is concerned with analytic perturbation theory for Kohn-Sham type models. We prove, under some technical conditions, the existence, uniqueness and analyticity of the perturbed reduced Hartree-Fock ground state density matrix for regular perturbations arising from an external potential. Our analysis encompasses the case when the Fermi level of the unperturbed ground state is a degenerate eigenvalue of the mean-field operator and the frontier orbitals are partially occupied. The second result is concerned with the mathematical construction of pseudo potentials for Kohn-Sham models. We define a set of admissible semi local norm-conserving pseudo potentials of given local Sobolev regularity and prove that this set is non-empty and closed for an appropriate topology. This allows us to propose a new way to construct pseudo potentials, which consists in optimizing on the latter set some criterion taking into account both smoothness and transferability requirements. The third result is a numerical study of the reduced Hartree-Fock model of atoms. We propose a discretization method and an algorithm to solve numerically the Kohn-Sham equations for an atom subjected to a cylindrically-symmetric external potential. We report the computed occupied energy levels and the occupation numbers for all the atoms of the four first rows of the periodic table and consider the case of an atom subjected to a uniform electric-fieldLes contributions de cette thèse consistent en trois principaux résultats. Le premier résultat concerne la théorie des perturbations analytique pour les modèles de type Kohn-Sham. Nous montrons, sous certaines conditions techniques, l'existence, l'unicité et l'analyticité de la matrice densité de l'état fondamental du modèle de Hartree-Fock réduit pour des perturbations régulières provenant d'un potentiel extérieur. Notre analyse englobe le cas où le niveau de Fermi de l'état fondamental non-perturbé est une valeur propre dégénérée de l'opérateur de champ moyen et où les orbitales frontières sont partiellement occupées. Le deuxième résultat concerne la construction mathématique de pseudos potentiels pour les modèles Kohn-Sham. Nous définissons l'ensemble des pseudos potentiels semi-locaux à normes conservées de régularité de Sobolev donnée, et nous prouvons que cet ensemble est non-vide et fermé pour une topologie appropriée. Cela nous permet de proposer une nouvelle façon de construire des pseudos potentiels, qui consiste à optimiser sur cet ensemble un critère tenant compte des impératifs de régularité et de transférabilité. Le troisième résultat est une étude numérique du modèle de Hartree-Fock réduit pour les atomes. Nous proposons une méthode de discrétisation et un algorithme de résolution numérique des équations de Kohn-Sham pour un atome soumis à un potentiel extérieur à symétrie cylindrique. Nous calculons les niveaux d'énergie occupés et les nombres d'occupations pour tous les éléments des quatre premières rangées du tableau périodique et considérons le cas d'un atome soumis à un champ électrique uniform

SciCADE 95: International conference on scientific computation and differential equations

This report consists of abstracts from the conference. Topics include algorithms, computer codes, and numerical solutions for differential equations. Linear and nonlinear as well as boundary-value and initial-value problems are covered. Various applications of these problems are also included

MS FT-2-2 7 Orthogonal polynomials and quadrature: Theory, computation, and applications

Quadrature rules find many applications in science and engineering. Their analysis is a classical area of applied mathematics and continues to attract considerable attention. This seminar brings together speakers with expertise in a large variety of quadrature rules. It is the aim of the seminar to provide an overview of recent developments in the analysis of quadrature rules. The computation of error estimates and novel applications also are described

Generalized averaged Gaussian quadrature and applications

A simple numerical method for constructing the optimal generalized averaged Gaussian quadrature formulas will be presented. These formulas exist in many cases in which real positive GaussKronrod formulas do not exist, and can be used as an adequate alternative in order to estimate the error of a Gaussian rule. We also investigate the conditions under which the optimal averaged Gaussian quadrature formulas and their truncated variants are internal

Anisotropic nonlinear PDE models and dynamical systems in biology

This thesis deals with the analysis and numerical simulation of anisotropic nonlinear partial differential equations (PDEs) and dynamical systems in biology. It is divided into two parts, motivated by the simulation of fingerprint patterns and the modelling of biological transport networks. The first part of this thesis deals with a class of interacting particle models with anisotropic repulsive-attractive interaction forces and their continuum counterpart. These models are motivated by the simulation of fingerprint databases, which are required in forensic science and biometric applications. In existing interacting particle models, the forces are isotropic and the continuum limits of these particle models are given by nonlocal aggregation equations with radially symmetric potentials. The central novelty in the models we consider is an anisotropy induced by an underlying tensor field. This innovation does not only lead to the ability to describe real-world phenomena more accurately, but also renders their analysis significantly harder compared to their isotropic counterparts. We discuss the role of anisotropic interaction, study the steady states and present a stability analysis of line patterns. We also show numerical results for the simulation of fingerprints, based on discrete and continuum modelling approaches. The second part of this thesis focuses on a new dynamic modeling approach on a graph for biological transportation networks which are ubiquitous in living systems such as leaf venation in plants, blood circulatory systems, and neural networks. We study the existence of solutions to this model and propose an adaptation so that a macroscopic system can be obtained as its formal continuum limit. For the spatially two-dimensional rectangular setting we prove the rigorous continuum limit of the constrained energy functional as the number of nodes of the underlying graph tends to infinity and the edge lengths shrink to zero uniformly. We also show the global existence of weak solutions of the macroscopic gradient flow. Results of numerical simulations of the discrete gradient flow illustrate the convergence to steady states, their non-uniqueness as well as their dependence on initial data and model parameters. Based on this model we propose an adapted model in the cellular context for leaf venation, investigate the model analytically and show numerically that it can produce branching vein patterns.This thesis was supported by the EPSRC, the MSCA-RISE projects CHiPS and NoMADS, the Cambridge Commonwealth, European & International Trust, the German Academic Scholarship Foundation, the Cambridge Centre for Analysis, the Cambridge Philosophical Society, the CCIMI, Murray Edwards College, SIAM and IMA