<p>The computational success of density functional theory relies on the construction of suitable approximations to the exchange-correlation energy functional. Use of functional approximations depending explicitly upon the density alone appear unable to address all aspects of many-body interactions, such as the fundamental constraint that the ground state energy is a piecewise linear function of the total number of electrons, and the ability to model nonlocal effects. Functionals depending explicitly upon occupied and unoccupied Kohn–Sham orbitals are considered necessary to address these and other issues. This dissertation considers certain issues relevant to the successful implementation of explicitly orbital-dependent functionals through the optimized effective potential (OEP) approach, as well as extending the potential functional formalism that provides the formal basis for the OEP approach to systems in the presence of noncollinear magnetic fields.</p><p>The self-consistent implementation of orbital-dependent energy functionals is correctly done through the optimized effective potential approach—minimization of the ground state energy with respect to the Kohn–Sham potential that generates the set of orbitals employed in the energy evaluation. The focus on the potential can be problematic in finite basis set approaches as determining the exchange-correlation potential in this manner is an inverse problem which, depending upon the combination of orbital and potential basis sets employed, is often ill-posed. The ill-posed nature manifests itself as nonphysical exchange-correlation potentials and total energies. We address the problem of determining meaningful exchange-correlation potentials for arbitrary combinations of orbital and potential basis sets through an L-curve regularization approach based on biasing towards smooth potentials in the energy minimization. This approach generates physically reasonable potentials for any combination of basis sets as shown by comparisons with grid-based OEP calculations on atoms, and through direct comparison with DFT calculations employing functionals not depending on orbitals for which OEP can also be performed. This work ensures that the OEP methodology can be considered a viable many-body computational methodology.</p><p>A separate issue of our OEP implementation is that it can suffer from a lack of size-extensivity—the total energy of a system of infinitely separated monomers may not scale linearly with the total number of monomers depending upon how we construct the Kohn–Sham potential. Typically, a fixed reference potential is employed to aid in the convergence of a finite basis set expansion of the Kohn–Sham potential. This reference potential can be utilized to ensure other desirable properties of the resulting potential. In particular, it can enforce the correct asymptotic behavior. The Fermi–Amaldi potential is often used for this purpose but suffers from size-nonextensivity owing to the explicit dependence of the potential on the total number of electrons. This error is examined and shown to be rather small and rapidly approaches a limiting linear behavior. A size-extensive reference potential with the correct asymptotic behavior is suggested and examined.</p><p>We also consider a formal aspect of the potential-based approach that provides the underlying justification of the OEP methodology. The potential functional formalism of Yang, Ayers, and Wu is extended to include systems in the presence of noncollinear magnetic fields. In doing so, a solution to the nonuniqueness issue associated with mapping between potentials and wave functions in such systems is provided, and a computational implementation of the OEP in noncollinear systems is suggested.</p><p>Finally, as an example of an issue for which orbital-dependent functionals seem necessary to obtain a correct description, we consider the ground state structures of C_{4<italic>N</italic> + 2} rings which are believed to exhibit a geometric transition from angle-alternation (<italic>N</italic> ≤ 2) to bond-alternation (<italic>N</italic> > 2). So far, no published DFT approach has been able to reproduce this behavior owing to the tendency of common density functional approximations to bias towards delocalized electron densities. Calculations are presented with the rCAM-B3LYP exchange-correlation functional that correctly predict the structural evolution of this system. This is rationalized in terms of the recently proposed delocalization error for which rCAM-B3LYP explicitly attempts to address.</p> / Dissertation

In this thesis, we use the Coleman-Weinberg effective potential for computing the radiative corrections to scalar masses in six simple models of the quantum field theory. We probe, for example, the theory of two scalar fields, simple generalizations of the Abelian Higgs model or some classic extensions of the Standard Model. A common feature of all the theories considered is the existence of (at least) two mass scales different in order of magnitude. Being motivated by the hierarchy problem, we study mainly the sensitivity of light scalar masses on the radiative corrections induced by the heavy fields in relevant Feynman loops. We demonstrate that while the masses of scalars with zero VEV obtain corrections proportional to the masses of the heavy fields, in theories with the spontaneous symmetry breakdown is the Higgs mass always governed by the corresponding ordering parameter, i.e., by its vacuum expectation value. For the Standard Model, understood as an effective field theory, this implies that the Higgs boson mass is as stable with respect to the effects of possible new physics on very high energies as the masses of the leptons, quarks, W and Z bosons. Powered by TCPDF (www.tcpdf.org)

Submitted by Emanuel Varela Cardoso (emanuel.varela@ufcg.edu.br) on 2018-10-18T18:02:30Z No. of bitstreams: 1 MARCÍLIO VERAS CARDOSO – DISSERTAÇÃO (PPGFísica) 2013.pdf: 2135603 bytes, checksum: c8ee99ac200c27d2c1445f0b6404a635 (MD5) / Made available in DSpace on 2018-10-18T18:02:30Z (GMT). No. of bitstreams: 1 MARCÍLIO VERAS CARDOSO – DISSERTAÇÃO (PPGFísica) 2013.pdf: 2135603 bytes, checksum: c8ee99ac200c27d2c1445f0b6404a635 (MD5) Previous issue date: 2013-03-27 / Capes / Neste trabalho vamos fazer correções quânticas ao potencial clássico de uma teoria com simetria ZN na intenção de entender os efeitos quânticos da teoria via correções radiativas do potencial efetivo em um loop. Para que isso aconteça é preciso que os n campos que compõem a teoria com simetria discreta, tenha valores esperado de vácuo não nulo minimizando o potencial. No entanto, sabemos que o potencial possui termos de interação, e que se olharmos para o vácuo quântico que tem interpretação física de estado de partículas, estes termos produzirão correções ao potencial e obteremos o verdadeiro valor esperado de vácuo da teoria que minimiza o potencial efetivo. Com isso esperamos que surja o fenômeno de quebra espontânea de simetria cuja nalidade é produzir defeitos topológicos tipo paredes de domínio e junções. No presente estudo também avançaremos na introdução de efeitos de temperatura nita via mecanismo de Matsubara. / In this work we make quantum corrections to the potential of a classical theory with symmetry ZN with the intention of understanding the effects quantum of theory via the radiative corrections of effective potential in a loop. For this to happen we need the n elds that make up the theory with discrete symmetry, expected values have nonzero vacuum that minimizes the potential. However, we know that the potential has interaction terms, and that if we look at the quantum vacuum that has physical interpretation of the state of particles, these terms yield corrections to the potential and obtain the true vacuum expectation value of the theory that minimizes the effective potential. With this we hope that arises the phenomenon of spontaneous symmetry breaking whose purpose is to produce topological defects like domain walls and junctions. In the present study advance the introduction of nite temperature effects via mechanism Matsubara.

Orientador: Prof. Dr. Alysson Fábio Ferrari / Tese (doutorado) - Universidade Federal do ABC, Programa de Pós-Graduação em Física, 2017. / Na literatura encontramos argumentos tanto fenomenológicos quanto teóricos que favorecem o congelamento da constante de acoplamento da QCD a valores moderados no regime infravermelho. O acoplamento pode ser parametrizado em termos de uma massa efetiva para o gluon (mg) obtida dinamicamente através das equações de Schwinger- Dyson, cuja soluções são compatíveis com as simulações da QCD na rede. Primeiro nós consideramos o processo de aniquilação elétron-pósitron em hádrons Re+e- até O(3s) e adotamos o método de smearing sugerido por Poggio, Quinn e Weinberg para confrontar os dados experimentais com a teoria. Nós vamos usar como modelo teórico a QCD com uma constante de acoplamento finita no regime de baixas energias. Para encontrar o melhor fit entre os dados experimentais e teóricos, nós realizamos um test de 2, que dentro das incertezas do modelo , tem um valor mínimo quando mg=QCD está entre 1.2 - 1.4. Esses valores concordam com outras determinações fenomenológicas da razão mg=QCD e levam a uma carga efetiva s(0) 0.7. Nós comentamos como essas cargas efetivas poderiam afetar a escala de massa da dualidade global, a qual indica a fronteira entre a física perturbativa e não perturbativa. Calculamos tanto o potencial efetivo aprimorado no caso da QED escalar e da QCD com um escalar sem cor, como também a evolução do acoplamento escalar do Higgs () no Modelo Padrão. Em ambos os casos consideramos pontos fixos. No caso da QCD com o escalar sem carga de cor tanto a barreira associada ao polo de Landau quanto o mínimo do potencial mudam. Por outro lado, encontramos que a existência dos pontos fixos não perturbativos no infravermelho movem a evolução do acoplamento escalar na direcção da estabilidade. Para certos valores da constante de acoplamento da QCD no infravermelho, o potencial do Modelo Padrão pode ficar estável até a escala de Planck. / Several phenomenological and theoretical arguments favor a freezing of the Quantum Chromodynamics (QCD) coupling constant in the infrared region at one moderate value. This coupling can be parameterized in terms of an effective dynamical gluon mass (mg) which is determined through Schwinger-Dyson equations, whose solutions are compatible with QCD lattice simulations. First we consider the electron-positron annihilation process into hadrons Re+e- up to O(3s) and we adopt the smearing method suggest by Poggio, Quinn and Weinberg to confront the experimental data with theory. As a theoretical model we use the aforementioned QCD coupling constant frozen in the low energy regime. In order to find the best fit between experimental data and theory we perform a 2 study, that, within the uncertainties of the approach, has a minimum value when mg=QCD is in the range 1.2 - 1.4. These values are in agreement with other phenomenological determinations of this ratio and lead to an infrared effective charge s(0) 0.7. We comment how this effective charge may affect the global duality mass scale that indicates the frontier between perturbative and nonperturbative physics. We also compute the improved effective potential in the case of scalar QED and QCD with a colorless scalar and compute the Standard Model scalar boson Higgs coupling () evolution. In both cases we consider fixed points. In the case of QCD with a colorless scalar not only the barrier associated to the Landau pole is changed but the local minimum of the potential is also changed. On the other hand we find that the existence of such nonperturbative infrared fixed point moves the evolution towards stability. For the phenomenological preferred IR value of the QCD coupling constant the standard model Higgs potential may be stable up to the Planck scale.

In this thesis we focus on Grand Unified Theories based on the SO(10) gauge group and, in particular, on the viability of the minimal nonsupersymmetric SO(10) models. Technically, this amounts to a detailed assessment of their vac- uum stability and related (non-)tachyonicity of their scalar spectrum. It turns out that the one-loop scalar mass corrections are important for elimination of the tachyonic behaviour of certain pseudo-Goldstone bosons. In this work these issues are briefly reviewed and two distinct methods for the calculation of the critical radiative corrections are discussed. More specifically, besides the revision of the effective potential approach to the 45 ⊕ 16 Higgs model also the standard perturbative theory method is employed for this purpose. The latter approach is particularly suitable for the more realistic 45 ⊕ 126 Higgs model since it appears to be practically impossible to construct the corresponding effective potential in that case. Consequently, diagrammatic methods are used to calculate the SO(10)- invariant leading scalar quantum correction to the problematic pseudo-Goldstone masses in the 45 ⊕ 126 model. 1

The minimal renormalizable SO(10) Higgs model with the unified gauge sym- metry broken down by the adjoint representation 45S is known to suffer from tachyonic instabilities along all potentially realistic symmetry breaking chains. Few years ago, this issue has been identified as a mere relic of the tree-level cal- culations and the radiative corrections to the masses of the pair of the "most dangerous" pseudo-Goldstone scalars transforming as (8, 1, 0) and (1, 3, 0) with respect to the SU(3)c × SU(2)L × U(1)Y Standard model gauge group were com- puted. Remarkably enough, it turns out that in the minimal potentially realistic renormalizable realization of the model - consisting of 45S ⊕ 126S scalar and 45G gauge fields - there is third pseudo-Goldstone scalar, a full singlet with respect to the Standard model gauge group that, until recently, happened to escape the community's attention. In this thesis we computed the one-loop corrections to its mass employing two different methods within the effective potential approach. In both cases we reduced the complexity of our calculations by decomposition into the Standard model irreducible representations. In the end, we cross-checked the resulting formulae in four distinct symmetry breaking limits in which the pseudo- Goldstone mass was degenerated with those of...

Made available in DSpace on 2015-05-14T12:14:07Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 735779 bytes, checksum: 2ffa25e5b45beedc0c8f4f31d5f79b06 (MD5) Previous issue date: 2013-06-14 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / In this thesis, we review some basic concepts related to Lorentz symmetry violation and Horava-Lifshitz-like theories. We present our contribution to the calculation of the effective potential in two frameworks that exhibit Lorentz invariance violation. First, we calculate the effective potential for some HL-like theories. We obtained results for the pure scalar model, for the scalar QED with critical exponent z = 2 and z generic, and for the Yukawa model also with z = 2 and with arbitrary values of z. For the latter model, we show that the effective potential vanishes for even z and has nontrivial values for odd z. The second framework is the Kostelecký-Berger model that implements the Lorentz symmetry breaking in supersymmetry. We develop the theory of superfields for three and four-dimensional space-time based on this model and show how this development leads to a theory of superfields with ether-like Lorentz violation. We also obtained the one loop contributions to the effective action and effective potential in this theory. / Nesta tese, revisamos alguns conceitos básicos relacionados à violação da simetria de Lorentz e a teorias do tipo Horava-Lifshitz. Apresentamos nossa contribuição ao cálculo do potencial efetivo em duas formulações que exibem violação da invariância de Lorentz. Primeiro, calculamos o potencial efetivo para algumas teorias do tipo HL. Obtivemos resultados para o modelo escalar puro, para a QED escalar com expoente crítico z = 2 e z genérico, e para o modelo de Yukawa também com z = 2 e com valores arbitrários de z. Para este último modelo, demonstramos que o potencial efetivo se anula para z par e possui valores não triviais para z ímpar. A segunda formulação é o modelo de Kostelecký-Berger que implementa a quebra da simetria de Lorentz em supersimetria. Desenvolvemos a teoria de supercampos para três e quatro dimensões do espaço-tempo com base neste modelo e mostramos como este desenvolvimento leva a uma teoria de supercampos com violação de Lorentz do tipo-éter. Obtemos também as contribuições de um loop para a ação efetiva e para potencial efetivo nesta teoria.

Submitted by Renata Lopes (renatasil82@gmail.com) on 2017-06-27T14:21:12Z No. of bitstreams: 1 baltazarjonasribeiromorais.pdf: 448066 bytes, checksum: 970abe2e7caa96e6fe2212d8828ade5e (MD5) / Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-08-07T21:05:33Z (GMT) No. of bitstreams: 1 baltazarjonasribeiromorais.pdf: 448066 bytes, checksum: 970abe2e7caa96e6fe2212d8828ade5e (MD5) / Made available in DSpace on 2017-08-07T21:05:33Z (GMT). No. of bitstreams: 1 baltazarjonasribeiromorais.pdf: 448066 bytes, checksum: 970abe2e7caa96e6fe2212d8828ade5e (MD5) Previous issue date: 2010-04-18 / CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Na primeira parte deste trabalho, nós obtemos o potencial efetivo para um campo escalar no espaço-tempo curvo, usando dois tipos de regularização cut-off covariante. O primeiro deles é baseado na representação de momento local e coordenandas normais de Riemann, enquanto que o segundo é baseado na representação de tempo próprio de Fock-Scwinger-DeWitt. Nós mostramos, para o exemplo de um campo escalar com auto interação, que ambos os métodos produzem resultados iguais para as divergências. No entanto, o primeiro método fornece informações mais detalhadas com respeito à parte finita. Além disso, nós calculamos também a contribuição, a um loop, de um férmion massivo. Finalmente, discutimos as equações do grupo de renormalização, bem como sua aplicação para teorias de multi-massa. Na segunda parte deste trabalho, usamos a equação para o potencial efetivo previamente obtida e estudamos o tensor energia-momento renormalizado de vácuo. Embora este tensor tenha sido profundamente estudado pela comunidade científica por décadas, notava-se a presença de alguns aspectos duvidosos. Realizamos um estudo sobre a implementação do momento cut-off de maneira covariante. Uma parte qualitativamente nova é o cálculo do tensor energia-momento, no caso da quebra espontânea de simetria. Apesar da complexidade do assunto, mostramos que o resultado final satisfaz as leis de conservação e isso permite controlar bem o resultado final. / In the fist part of this work, we consider derivation of the effective potential for a scalar field in curved space-time within the physical regularization scheme, using two sorts of covariant cut-off regularizations. The first one is based on the local momentum representation and Riemann normal coordinates and the second is operatorial regularization, based on the Fock-Scwinger-DeWitt proper-time representation. We show, on the example of a self-interacting scalar field, that these two methods produce equal results for divergences, but the first one gives more detailed information about the finite part. Furthermore, we calculate the contribution from a massive fermion loop and discuss renormalization group equations and their interpretation for the multi-mass theories. In the second part of the work, we study the renormalized energy-momentum tensor of vacuum. This tensor has been deeply explored many years ago. The main result of these studies was that such a tensor should satisfy the conservation laws which reflects the covariance of the theory in the presence of loop corrections. In view of this general result we address two important questions, namely how to implement the momentum cut-off in a covariant way and whether this general result holds in the theory with Spontaneous Symmetry Breaking. In the last case some new interesting details arise and although the calculations are more involved we show that the final result satisfies the conservation laws.

Dans cette thèse, nous présentons quelques analyses théoriques récentes ainsi que des observations expérimentales de l’effet tunnel quantique macroscopique et des tran- sitions de phase classique-quantique dans le taux d’échappement des systèmes de spins élevés. Nous considérons les systèmes de spin biaxial et ferromagnétiques. Grâce à l’approche de l’intégral de chemin utilisant les états cohérents de spin exprimés dans le système de coordonnées, nous calculons l’interférence des phases quantiques et leur distribution énergétique. Nous présentons une exposition claire de l’effet tunnel dans les systèmes antiferromagnétiques en présence d’un couplage d’échange dimère et d’une anisotropie le long de l’axe de magnétisation aisé. Nous obtenons l’énergie et la fonc- tion d’onde de l’état fondamentale ainsi que le premier état excité pour les systèmes de spins entiers et demi-entiers impairs. Nos résultats sont confirmés par un calcul utilisant la théorie des perturbations à grand ordre et avec la méthode de l’intégral de chemin qui est indépendant du système de coordonnées. Nous présentons aussi une explica- tion claire de la méthode du potentiel effectif, qui nous laisse faire une application d’un système de spin quantique vers un problème de mécanique quantique d’une particule. Nous utilisons cette méthode pour analyser nos modèles, mais avec la contrainte d’un champ magnétique externe ajouté. La méthode nous permet de considérer les transitions classiques-quantique dans le taux d’échappement dans ces systèmes. Nous obtenons le diagramme de phases ainsi que les températures critiques du passage entre les deux régimes. Nous étendons notre analyse à une chaine de spins d’Heisenberg antiferro- magnétique avec une anisotropie le long d’un axe pour N sites, prenant des conditions frontière périodiques. Pour N paire, nous montrons que l’état fondamental est non- dégénéré et donné par la superposition des deux états de Néel. Pour N impair, l’état de Néel contient un soliton, et, car la position du soliton est indéterminée, l’état fondamen- tal est N fois dégénéré. Dans la limite perturbative pour l’interaction d’Heisenberg, les fluctuations quantiques lèvent la dégénérescence et les N états se réorganisent dans une bande. Nous montrons qu’à l’ordre 2s, où s est la valeur de chaque spin dans la théorie des perturbations dégénérées, la bande est formée. L’état fondamental est dégénéré pour s entier, mais deux fois dégénéré pour s un demi-entier impair, comme prévu par le théorème de Kramer / This thesis presents recent theoretical analyses together with experimental observa- tions on macroscopic quantum tunneling and quantum-classical phase transitions of the escape rate in large spin systems. We consider biaxial ferromagnetic spin systems. Using the coordinate dependent spin coherent state path integral, we obtain the quantum phase interference and the energy splitting of these systems. We also present a lucid exposition of tunneling in antiferromagnetic exchange-coupled dimer, with easy-axis anisotropy. Indeed, we obtain the ground state, the first excited state, and the energy splitting, for both integer and half-odd integer spins. These results are then corroborated using per- turbation theory and the coordinate independent spin coherent state path integral. We further present a lucid explication of the effective potential method, which enables one to map a spin Hamiltonian onto a particle Hamiltonian; we employ this method to our models, however, in the presence of an applied magnetic field. This method enables us to investigate quantum-classical phase transitions of the escape rate of these systems. We obtain the phase boundaries, as well as the crossover temperatures of these phase transi- tions. Furthermore, we extend our analysis to one-dimensional anisotropic Heisenberg antiferromagnet, with N periodic sites. For even N, we show that the ground state is non-degenerate and given by the coherent superposition of the two Neél states. For odd N, however, the Neél state contains a soliton; as the soliton can be placed anywhere along the ring, the ground state is, indeed, N-fold degenerate. In the perturbative limit (weak exchange interaction), quantum fluctuation stemming from the interaction term lifts this degeneracy and reorganizes the states into a band. We show that this occurs at order 2s in (degenerate) perturbation theory. The ground state is non-degenerate for inte- ger spin, but degenerate for half-odd integer spin, in accordance with Kramers’ theorem

[pt] O Modelo Padrão é uma das teorias mais bem sucedidas da física de partículas. Com a descoberta do bóson de Higgs, além de ter sido uma demonstração robusta do poder preditivo do Modelo Padrão, foi aberto um novo caminho para a investigação de nova física interagindo por meio do portal de Higgs, incluindo cenários motivados por matéria escura e bariogênese. Investigamos a estabilidade do potencial e os pólos de Landau do Modelo Padrão sob efeito da interação entre o bóson de Higgs e uma partícula escalar. Focamos no regime onde os escalares são gerados primariamente via um off-shell Higgs. Prevemos o espaço de parâmetros disponível para acessar a teoria em diferentes valores de massa do campo escalar. / [en] The Standard Model is one of the most successful theories in particle physics. With the discovery of the Higgs boson, a new pathway has been opened to investigate possible new physics interacting through the Higgs portal, including scenarios motivated by dark matter and baryogenesis. Supposing there is a neutral scalar state in the Standard Model coupled to it only through the Higgs portal, we investigate the potential stability and the Landau poles of the extended Standard Model potential. We focus on the regime in which the scalars are primarily generated via an off-shell Higgs. We predict the available parameter space to probe the theory for different mass values.