Accurate theoretical predictions of optical rotation are of substantial utility to the chemical community enabling the determination of absolute configuration without the need for poten- tially lengthy total synthesis. The requirements for robust calculation of gas-phase optical rotation are well understood, but too expensive for routine use. In an effort to reduce this cost we have examined the performance of the LPol and ORP basis sets, created for use in density functional theory calculations of optical rotation, finding that at the coupled cluster level of theory they perform the same or better than comparably sized general basis sets that are often used. We have also examined the performance of a perturbational approach to inclusion of explicit solvent molecules in an effort to extend the calculation of response properties from the gas phase to the condensed phase. This N-body approach performs admirably for interaction energies and even dipole moments but breaks down for optical rotation, exhibiting large basis set superposition errors and requiring higher-order terms in the expansion to provide reasonable accuracy. In addition, we have begun the process of implementing a gauge invariant version of coupled cluster response properties to address the fundamentally unphysical lack of gauge invariance in coupled cluster optical rotations. Correcting this problem, which arises from the non- variational nature of the coupled cluster wavefunction, involves reformulating the response amplitude and function expressions and solving for all necessary amplitudes simultaneously. / Ph. D.

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Understanding physical configurations and how these can emerge from the underlying gauge theory is a fundamental problem in modern particle physics. This thesis investigates the study of these configurations primarily focussing on the need for gauge invariance in constructing the gauge invariant fields for any physical theory. We consider Wu’s approach to gauge invariance by identifying the gauge symmetry preserving conditions in quantum electrodynamics and demonstrate how Wu’s conditions for one-loop order calculations (under various regularisation schemes) leads to the maintenance of gauge invariance. The need for gauge invariance is stressed and the consequences discussed in terms of the Ward identities for which various examples and proofs are presented in this thesis. We next consider Zwanziger’s description of a mass term in Yang-Mills theory, where an expansion is introduced in terms of the quadratic and cubic powers of the field strength. Although Zwanziger introduced this expansion there is, however, no derivation or discussion about how it arises and how it may be extended to higher orders. We show how Zwanziger’s expansion in terms of the inverse covariant Laplacian can be derived and extended to higher orders. An explicit derivation is presented, for the first time, for the next to next to leading order term. The role of dressings and their factorisation lies at the heart of this analysis.

The present work in the area of soliton theory studies two problems which arise when seeking analytic solutions to certain nonlinear partial differential equations. In the first one, Lax pairs associated with prolonged eigenfunctions and prolonged squared eigenfunctions (prolonged squares) are derived for a Schrödinger equation with a potential depending polynomially on the spectral parameter (of degree N) and its respective hierarchy of nonlinear evolution equations (here named generalized polynomial Korteweg-de Vries equations or GPKdV). It is shown that the prolonged squares satisfy the linearized GPKdV equations. On that basis, the Cauchy problem for the linearized GPKdV has been solved by finding a complete set of such prolonged squares and applying an expansion formula derived in another work by the author. The results are a generalization of the ones by Sachs (SIAM J. Math. Anal. 14, 1983, 674-683). Moreover, a condition on the so-called recursion operator A is derived which generates the whole hierarchy of Lax pairs associated with the prolonged squares. As for the second part of the work, it developed a scheme for deriving gauge transformations between different linear spectral problems. Then the scheme is applied to obtain all known Darboux transformations for a quadratic pencil (the spectral problem considered in the first part at N = 2), Schrödinger equation (N = 1), Ablowitz-Kaup-Newell-Segur (AKNS) system and also derive the Jaulent-Miodek transformation. Moreover, the scheme yields a large family of new transformations of the above types. It also gives some insight on the structure of the transformations and emphasizes the symmetry with respect to inversion that they possess. / Ph. D.

The present thesis is divided into three parts. In Part I we address a problem within Higher-Spin Gauge Theory in dimension three: namely, that of computing the asymptotic symmetry algebra of supersymmetric models, describing an infinite spectrum of integer and half-integer higher-spin fields. In Part II we investigate higher-spin theories in dimension four or greater, where we classify the consistent cross interactions between free gauge fermions of arbitrary spin and a photon or a graviton. A third part supplements the bulk of the manuscript with technical appendices. <p><p>Part I is concerned with the Higher-Spin Theory extending the anti-de Sitter orthosymplectic Supergravity in three dimensions. After recalling the construction of the latter we exhibit the structure of the former, and then explain how to generalize the boundary conditions for Supergravity to the higher-spin case. Following the usual procedure, we compute the form of the residual gauge parameter and then identify the Poisson-bracket algebra governing the asymptotic dynamics. It is found to be a nonlinear, supersymmetric algebra of the W-infinity type with same central charge as pure Gravity in the Virasoro sector, which is a subalgebra thereof. The simply supersymmetric case is treated explicitly whereas the details of the extended cases are relegated to the appendices. <p><p>Part II deals with the interaction problem for gauge fermions coupled to Electromagnetism and Gravity in flat spacetime of arbitrary dimension. First we recall the so-called BRST-Antifield techniques, which reformulate the deformation problem as a cohomological one, recasting the familiar Noether procedure for finding out interactions in a mathematically systematic way. We then use these methods to classify and obtain expressions for the gauge-invariant cubic couplings between a symmetric tensor-spinor and a spin-1 and spin-2 gauge field. With no input from previous works, we find the complete list of interaction terms with minimal assumptions and in particular shed light on the quartic obstructions to full consistency. / Doctorat en Sciences / info:eu-repo/semantics/nonPublished

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In Chapter 1, we give an introduction to the topic of open string field theory. The concepts presented include gauge invariance, tachyon condensation, as well as the star product.<p>In Chapter 2, we give a brief review of vacuum string field theory (VSFT), an approach to open string field theory around the stable vacuum of the tachyon. We discuss the sliver state explaining its role as projector in the space of half-string basis. We review the construction of D-brane solutions in vacuum string field theory. We show that in the sliver basis the star product correspond to a matrix product. <p>Using the material introduced in the previous chapters, in Chapter 3 we establish a translation dictionary between open and closed strings, starting from open string field theory. Under this correspondence, we show that (off--shell) level--matched closed string states are represented by star algebra projectors in open string field theory. As an outcome of our identification, we show that boundary states, which in closed string theory represent D-branes, correspond to the identity string field in the open string side. <p>We then turn to noncommutative field theories. In Chapter 4, we introduce the framework in which we will work. The tools introduced are solitons, projectors, and partial isometries.<p>The ideas of Chapter 4 are applied to specific examples in Chapter 5, where we present new solutions of noncommutative gauge theories in which coincident vortices expand into circular shells. As the theories are noncommutative, the naive definition of the locations of the vortices and shells is gauge-dependent, and so we define and calculate the profiles of these solutions using the gauge-invariant noncommutative Wilson lines introduced by Gross and Nekrasov. We find that charge 2 vortex solutions are characterized by two positions and a single nonnegative real number, which we demonstrate is the radius of the shell. We find that the radius is identically zero in all 2-dimensional solutions. If one considers solutions that depend on an additional commutative direction, then there are time-dependent solutions in which the radius oscillates, resembling a braneworld description of a cyclic universe. There are also smooth BIon-like space-dependent solutions in which the shell expands to infinity, describing a vortex ending on a domain wall.<p>In Chapter 6, we review the Fronsdal models for free high-spin fields that exhibit peculiar properties. We discuss the triplet structure of totally symmetric tensors of the free String Field Theory and their generalization to AdS background.<p>In Chapter 7, in the context of massless higher spin gauge fields in constant curvature spaces discussed in chapter 6, we compute the surface charges which generalize the electric charge for spin one, the color charges in Yang-Mills theories and the energy-momentum and the angular momentum for asymptotically flat gravitational fields. We show that there is a one-to-one map from surface charges onto divergence free Killing tensors. These Killing tensors are computed by relating them to a cohomology group of the first quantized BRST model underlying the Fronsdal action.<p><p> / Doctorat en Sciences / info:eu-repo/semantics/nonPublished

Submitted by Renata Lopes (renatasil82@gmail.com) on 2017-10-11T14:36:57Z No. of bitstreams: 1 rafaelleitefernandes.pdf: 279997 bytes, checksum: 10717a2d36ac106c7c879c22dcad130e (MD5) / Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-10-16T13:49:39Z (GMT) No. of bitstreams: 1 rafaelleitefernandes.pdf: 279997 bytes, checksum: 10717a2d36ac106c7c879c22dcad130e (MD5) / Made available in DSpace on 2017-10-16T13:49:39Z (GMT). No. of bitstreams: 1 rafaelleitefernandes.pdf: 279997 bytes, checksum: 10717a2d36ac106c7c879c22dcad130e (MD5) Previous issue date: 2017-03-08 / CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Neste trabalho vamos analisar as contribuições da não-comutatividade nos modelos eletrodinâmicos de Proca e Podolsky. O modelo de Proca não-comutativo (NC) é originalmente não invariante perante transformações de calibre. Neste trabalho obteremos, através do método chamado "gauge unfixing" (GU), uma hamiltoniana invariante por transformações de calibre. Em seguida, vamos estudar a versão NC do modelo eletro-dinâmico de Podolsky. Utilizando o produto Moyal e o mapeamento de Seiberg-Witten, encontraremos uma lagrangeana para o modelo de Podolsky no espaço-tempo NC e, a partir daí, analisaremos as contribuições da não-comutatividade para tal modelo. O primeiro aspecto importante é a invariância de calibre. O modelo de Podolsky é originalmente invariante de calibre porém, no espaço-tempo NC, a lagrangeana não é invariante perante as mesmas tranformações. Utilizando o método de Noether, encontraremos uma ação dual invariante de calibre e as simetrias serão calculadas. Em seguida é feita a quantização do modelo de Podolsky NC através de dois métodos, o método de Dirac e o método de Faddev-Jackiw. Uma comparação será feita entre os dois métodos. / In this work we will analyse the contributions of non-commutative (NC) to the Proca electrodynamics and also Podolsky's electrodynamics. The NC Proca model is originally not gauge invariant. Here we find, through the gauge unfixing method, a gauge invariant Hamiltonian. With respect to the Podolsky model, we used de Moyal product and the Seiberg-Witten map to analyze the NC contributions to this model. The first important aspect is the gauge invariance. The Podolky model is originally gauge invariant, however, in NC space the Lagrangian in not gauge invariant through the same transformations. Using the Noether method, we find a dual action gauge invariant and we calculate the symmetries. Then, we make the quantization for the NC Podolsky model through two formalism: the Dirac and the Faddev-Jackiw. A comparison is make between this two methods.