Molecular Dynamics (MD) is the numerical simulation of a large system of interacting molecules, and one of the key components of a MD simulation is the numerical estimation of the solutions to a system of nonlinear differential equations. Such systems are very sensitive to discretization and round-off error, and correspondingly, standard techniques such as Runge-Kutta methods can lead to poor results. However, MD systems are conservative, which means that we can use Hamiltonian mechanics and symplectic transformations (also known as canonical transformations) in analyzing and approximating solutions. This is standard in MD applications, leading to numerical techniques known as symplectic integrators, and often, these techniques are developed for well-understood Hamiltonian systems such as Hill’s lunar equation. In this presentation, we explore how well symplectic techniques developed for well-understood systems (specifically, Hill’s Lunar equation) address discretization errors in MD systems which fail for one or more reasons.

Soit k un corps de caractéristique différente de 2 et de 3. Les algèbres de Lie colorées généralisent à la fois les algèbres de Lie et les superalgèbres de Lie. Dans cette thèse on étudie des représentations V d'algèbres de Lie colorées g provenant de structures d'algèbres de Lie colorées sur l'espace vectoriel g⨁V. En premier lieu, on s'intéresse à la structure générale des algèbres de Lie simples de dimension 3 sur k. Puis, on classifie à isomorphisme près les superalgèbres de Lie de dimension finie dont la partie paire est une algèbre de Lie simple de dimension 3. Ensuite, pour un groupe abélien ᴦ et un facteur de commutation ɛ de ᴦ, on développe l'algèbre multilinéaire associée aux espaces vectoriels ᴦ-gradués. Dans ce contexte, les algèbres de Lie colorées jouent le rôle des algèbres de Lie. Ce langage nous permet d'énoncer et prouver un théorème de reconstruction d'une algèbre de Lie colorée ɛ-quadratique g⨁V à partir d'une représentation ɛ-orthogonale V d'une algèbre de Lie colorée ɛ-quadratique g. Ce théorème fait intervenir un invariant qui prend ses valeurs dans la ɛ-algèbre extérieure de V et généralise des résultats de Kostant et Chen-Kang. Puis, on introduit la notion de représentation ɛ-orthogonale spéciale V d'une algèbre de Lie colorée ɛ-quadratique g et on montre qu'elle permet de définir une structure d'algèbre de Lie colorée ɛ-quadratique sur l'espace vectoriel g⨁sl(2,k)⨁V⨂k². Enfin on donne des exemples de représentations ɛ-orthogonales spéciales, notamment des représentations orthogonales spéciales d'algèbres de Lie dont : une famille à un paramètre de représentations de sl(2,k)xsl(2,k) ; la représentation fondamentale de dimension 7 d'une algèbre de Lie de type G₂ ; la représentation spinorielle de dimension 8 d'une algèbre de Lie de type so(7). / Let k be a field of characteristic not 2 or 3. Colour Lie algebras generalise both Lie algebras and Lie superalgebras. In this thesis we study representations V of colour Lie algebras g arising from colour Lie algebras structures on the vector space g⨁V. Firstly, we study the general structure of simple three-dimensional Lie algebras over k. Then, we classify up to isomorphism finite-dimensional Lie superalgebras whose even part is a simple three-dimensional Lie algebra. Next, to an abelian group ᴦ and a commutation factor ɛ of ᴦ, we develop the multilinear algebra associated to ᴦ-graded vector spaces. In this context, colour Lie algebras play the rôle of Lie algebras. This language allows us to state and prove a theorem reconstructing an ɛ-quadratic colour Lie algebra g⨁V from an ɛ-orthogonal representation V of an ɛ-quadratic colour Lie algebra g. This theorem involves an invariant taking its values in the ɛ-exterior algebra of V and generalises results of Kostant and Chen-Kang. We then introduce the notion of a special ɛ-orthogonal representation V of an ɛ-quadratic colour Lie algebra g and show that it allows us to define an ɛ-quadratic colour Lie algebra structure on the vector space g⨁sl(2,k)⨁V⨂k². Finally we give examples of special ɛ-orthogonal representations and in particular examples of special orthogonal representations of Lie algebras amongst which are: a one-parameter family of representations of sl(2,k)xsl(2,k) ; the 7-dimensional fundamental representation of a Lie algebra of type G₂ ; the 8-dimensional spinor representation of a Lie algebra of type so(7).

O objetivo deste texto é apresentar uma classe de módulos para álgebra de Lie de campos vetoriais em um toro N -dimensional, Vect( T N ). O caso N = 1 nos dá a famosa álgebra de Witt (sua extensão central é álgebra de Virasoro). A álgebra Vect( T N ) apresenta um classe de módulos parametrizada por módulos de dimensão finita da álgebra gl N . Nosso objeto central de estudo são módulos induzidos dos módulos tensoriais de Vect( T N ) para Vect( T N +1 ). Estes módulos apresentam um quociente irredutível com espaços de peso de dimensão finita. A álgebra Vect( T N ) apresenta como subálgebra sl N +1 . Com a restrição da ação de Vect( T N ) a esta subálgebra obtemos o carácter deste quociente. Para obter um critério de irredutibilidade e construir sua realização de campo livre, consideramos uma classe de módulos para 1 (T N +1 )/ d 0 (T N +1 ) o Vect (T N ) , construída a partir de álgebras de vértice. Quando restritos a Vect (T N ) estes módulos continuam irredutíveis a menos que apareçam no chiral de De Rham. / The goal of this text is to present a class of modules for the Lie algebra of vector fields in a N -dimensional torus, Vect (T N ) . The case N = 1 give us the famous Witt algebra (its central extension is the Virasoro algebra). The algebra Vect( T N ) has a class of modules parametrized by finite dimensional gl N -modules. The central object of our study are modules induced from tensor modules for Vect( T N ) to Vect( T N +1 ). Those modules have an irreducible quotient such that every weight space has finite dimension. The algebra Vect( T N ) has as subalgebra sl N +1 . Restricting the action of Vect( T N ) to this subálgebra we have the character of this quotient. To obtain a irreducible critreria and construct a free field reazilation, we consider a class of modules for 1 (T N +1 )/ d 0 (T N +1 ) o Vect (T N ) , constructed from vertex algebras. When restricted to Vect (T N ) thesse modules remain irreducible, unless they belongs to the chiral De Rham complex.

Quivers (directed graphs) and species (a generalization of quivers) as well as their representations play a key role in many areas of mathematics including combinatorics, geometry, and algebra. Their importance is especially apparent in their applications to the representation theory of associative algebras, Lie algebras, and quantum groups. In this thesis, we discuss the most important results in the representation theory of species, such as Dlab and Ringel’s extension of Gabriel’s theorem, which classifies all species of finite and tame representation type. We also explain the link between species and K-species (where K is a field). Namely, we show that the category of K-species can be viewed as a subcategory of the category of species. Furthermore, we prove two results about the structure of the tensor ring of a species containing no oriented cycles that do not appear in the literature. Specifically, we prove that two such species have isomorphic tensor rings if and only if they are isomorphic as “crushed” species, and we show that if K is a perfect field, then the tensor algebra of a K-species tensored with the algebraic closure of K is isomorphic to, or Morita equivalent to, the path algebra of a quiver.

Quivers (directed graphs) and species (a generalization of quivers) as well as their representations play a key role in many areas of mathematics including combinatorics, geometry, and algebra. Their importance is especially apparent in their applications to the representation theory of associative algebras, Lie algebras, and quantum groups. In this thesis, we discuss the most important results in the representation theory of species, such as Dlab and Ringel’s extension of Gabriel’s theorem, which classifies all species of finite and tame representation type. We also explain the link between species and K-species (where K is a field). Namely, we show that the category of K-species can be viewed as a subcategory of the category of species. Furthermore, we prove two results about the structure of the tensor ring of a species containing no oriented cycles that do not appear in the literature. Specifically, we prove that two such species have isomorphic tensor rings if and only if they are isomorphic as “crushed” species, and we show that if K is a perfect field, then the tensor algebra of a K-species tensored with the algebraic closure of K is isomorphic to, or Morita equivalent to, the path algebra of a quiver.

Quivers (directed graphs) and species (a generalization of quivers) as well as their representations play a key role in many areas of mathematics including combinatorics, geometry, and algebra. Their importance is especially apparent in their applications to the representation theory of associative algebras, Lie algebras, and quantum groups. In this thesis, we discuss the most important results in the representation theory of species, such as Dlab and Ringel’s extension of Gabriel’s theorem, which classifies all species of finite and tame representation type. We also explain the link between species and K-species (where K is a field). Namely, we show that the category of K-species can be viewed as a subcategory of the category of species. Furthermore, we prove two results about the structure of the tensor ring of a species containing no oriented cycles that do not appear in the literature. Specifically, we prove that two such species have isomorphic tensor rings if and only if they are isomorphic as “crushed” species, and we show that if K is a perfect field, then the tensor algebra of a K-species tensored with the algebraic closure of K is isomorphic to, or Morita equivalent to, the path algebra of a quiver.

In this thesis we classify singular vectors in scalar parabolic Verma modules for those pairs (sl(n, C), p) of complex Lie algebras where the homogeneous space SL(n, C)/P is the Grassmannian of k-planes in Cn . We calculate cohomology of nilpotent radicals with values in certain unitarizable highest weight modules. According to [BH09] these modules have BGG resolutions with weights determined by this cohomology. Such resolutions induce complexes of invariant differential operators on sections of associated bundles over Hermitian symmetric spaces. We describe formal completions of unitarizable highest weight modules that one can use to modify method from [CD01] that constructs sequences of differential operators over any 1-graded (aka almost Hermitian) geometry. We suggest uniform description of octonionic planes that could serve as a basis for better understanding of the exceptional Hermitian symmetric space for group E6.

We will show that the only connected Euclidean spheres admitting a structure of Lie group are S1 and S3, for all n greater than or equal to 1. We will do this through the study of properties of the De Rham cohomology groups of sphere Sn and of compact connected Lie groups. / Fundação de Amparo a Pesquisa do Estado de Alagoas / Mostraremos que as únicas esferas euclidianas conexas que admitem uma estrutura de grupo de Lie são S1 e S3, para todo n maior ou igual a 1. Faremos isso por intermédio do estudo de propriedades dos grupos de cohomologia de De Rham das esfereas Sn e dos grupos de Lie compactos e conexos.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Nesta dissertação, descrevemos resultados obtidos por Hilário Alencar e A. Gervasio Colares, publicado no Annals of Global Analysis and Geometry em 1998. Inicialmente, obtemos fórmulas integrais para a curvatura r-média, as quais generalizam fórmulas de Minkowski. Além disso, usando estas fórmulas, caracterizamos as hipersuperfícies compactas imersas no espaço Euclidiano, esférico ou hiperbólico cujo conjunto de pontos nestes espaços que não pertencem as hipersuperfícies totalmente geodésicas tangentes às hipersuperfícies compactas é aberto e não vazio. Outrossim, obtemos ainda resultados relacionados com a estabilidade. As demonstrações destes resultados são obtidas através da fórmula integral de Dirichlet para o operador linearizado da curvatura r-média de uma hipersuperfície imersa no espaço Euclidiano, esférico ou hiperbólico, bem como do uso de um resultado recente provado por Hilário Alencar, Walcy Santos e Detang Zhou no preprint Curvature Integral Estimates for Complete Hypersurfaces. Ressaltamos que esta dissertação foi baseada na versão corrigida por Hilário Alencar do artigo publicado no Annals of Global Analysis and Geometry.

In this thesis we address the analytic and numerical aspects of isospectral flows. Such flows occur in mathematical physics and numerical linear algebra. Their main structural feature is to retain the eigenvalues in the solution space. We explore the solution of Isospectral flows and their stochastic counterpart using explicit generalisation of Magnus expansion. \par In the first part of the thesis we expand the solution of Bloch--Iserles equations, the matrix ordinary differential system of the form $ X'=[N,X^{2}],\ \ t\geq0, \ \ X(0)=X_0\in \textrm{Sym}(n),\ N\in \mathfrak{so}(n), $ where $\textrm{Sym}(n)$ denotes the space of real $n\times n$ symmetric matrices and $\mathfrak{so}(n)$ denotes the Lie algebra of real $n\times n$ skew-symmetric matrices. This system is endowed with Poisson structure and is integrable. Various important properties of the flow are discussed. The flow is solved using explicit Magnus expansion and the terms of expansion are represented as binary rooted trees deducing an explicit formalism to construct the trees recursively. Unlike classical numerical methods, e.g.\ Runge--Kutta and multistep methods, Magnus expansion respects the isospectrality of the system, and the shorthand of binary rooted trees reduces the computational cost of the exponentially growing terms. The desired structure of the solution (also with large time steps) has been displayed. \par Having seen the promising results in the first part of the thesis, the technique has been extended to the generalised double bracket flow $ X^{'}=[[N,X]+M,X], \ \ t\geq0, \ \ X(0)=X_0\in \textrm{Sym}(n),$ where $N\in \textrm{diag}(n)$ and $M\in \mathfrak{so}(n)$, which is also a form of an Isospectral flow. In the second part of the thesis we define the generalised double bracket flow and discuss its dynamics. It is noted that $N=0$ reduces it to an integrable flow, while for $M=0$ it results in a gradient flow. We analyse the flow for various non-zero values of $N$ and $M$ by assigning different weights and observe Hopf bifurcation in the system. The discretisation is done using Magnus series and the expansion terms have been portrayed using binary rooted trees. Although this matrix system appears more complex and leads to the tri-colour leaves; it has been possible to formulate the explicit recursive rule. The desired structure of the solution is obtained that leaves the eigenvalues invariant in the solution space.