Resultados do Grupo de Renormalização Numérico (GRN) para a condutância linear dependente da temperatura associada a corrente de tunelamento através de uma ponta de prova nas proximidades de uma impureza magnética são apresentados. Nós usamos o Modelo de Anderson de uma impureza para descrever o metal hospedeiro e um Hamiltoniano livre para simular a ponta de prova do MVT (Microscópio de Varredura por Tunelamento). O cálculo da condutância é obtida a partir da fórmula de Kubo com o Hamiltoniano de tunelamento tratado como uma perturbação com dois canais de tunelamento, ponta-impureza e ponta-substrato, com o objetivo de descrever esse sistema que está totalmente fora do equilíbrio. Esse cálculo é guiado pelo GRN de Wilson para determinar a fórmula da condutância em termos de densidades espectrais: a densidade local da impureza e a densidade relativa ao primeiro sítio de condução da rede tight-binding do GRN. Esse resultado para o operador do GRN transforma esse objeto teórico em uma quantidade mensurável. Mostramos sob condições especiais, que o gráfico da condutância em função da temperatura é uma curva universal. Como função da posição ponta-impureza, as correntes de tunelamento mostram oscilações de Friedel, que determinam o tamanho da nuvem Kondo. Finalmente, mostramos como função da energia da impureza, a corrente da impureza para a ponta mostra um platô de Kondo. A interferência entre essa corrente e a que flui da banda de condução para a ponta exibe anti-ressonâncias de Fano como as observadas em medidas espectroscópicas. / Numerical Renormalization Group (NRG) results for the temperature dependent linear conductance associated with the scanning-tunneling current through a probe near a magnetic impurity are reported. We used the Single Impurity Anderson Model to describe the host metal and a free electron Hamiltonian to simulate a STM (Scanning Tunneling Microscope) biased tip. The calculation of the conductance is obtained from the Kubo Formula with the Tunneling Hamiltonian treated as a perturbation with two tunneling channels, STM tip-impurity and STM tip-host metal, with the objective to describe this fully nonequilibrium system. This calculation is guided by Wilson\'s NRG to determine a conductance formula as a funciton of spectral densities: the local impurity density and the density relative to the first conduction site of the NRG tight-binding chain. This result for the NRG operator transforms this theoretical object into a measurable quantity. We show that, under special conditions, plotted as a function of temperature, this zero-bias conductance follows a universal curve. As a function of tip-impurity separation, the tunneling currents display Friedel Oscilations, which determine the size of the Kondo cloud. Finally, plotted as a function of impurity energy, the current from the impurity to the tip displays a Kondo plateau. The inferference between this current and that flowing from the conduction band to the tip displays Fano anti-ressonances analogous to those seen in spectroscopic measurements.

Este trabalho apresenta um tratamento do Grupo de Renormalização Numérico (GRN) que permite a inclusão de assimetrias na banda de condução, como a provocada por campo magnetostático aplicado a sistemas de spins localizados em metais. Resultados para calor específico e suscetibilidade magnética de spin são obtidos para os modelos de Kondo de dois canais (MK2C), de Falikov-Kimball (MFK) e o modelo de nível ressonante na presença dessas assimetrias. São apresentadas soluções para lidar com as oscilações espúrias das curvas do calor específico, inerentes ao GRN. Tais abordagens, contribuíram de forma determinante para a viabilidade dos resultados apresentados aqui para essas grandezas. / This work presents an approach to the Numerical Renormalization Group which allows for asymmetries in the conduction band, as those brought about by magnetostatic field applied to a system of localized spin in metal. Results for specific heat and magnetic susceptibility are shown for the two-channel Kondo model, as well for the Falikov-Kimball and resonant level models, in the presence of such asymmetry. In addition, novel treatments were described in order to smooth out the curves of specific heat from the oscilating profile that comes along from NRG calculations. This was of outmost importance for the viability of the results presented here.

Estudamos o calor específico de um sistema formado por duas impurezas adsorvidas, sem spin, em meio fermiônico (banda de condução do metal) e que contém um buraco (elétron) tunelando entre elas. Modelamos esse sistema por dois níveis acoplados e que sofrem interação Coulombiana com a banda de condução. Através da análise das curvas de calor específico, investigamos a alteração (renormalização) da taxa de tunelamento em função da interação eletrostática entre os elétrons da banda de condução e o buraco tunelante e da separação entre as impurezas. Utilizamos o Hamiltoniano de Kondo de tunelamento para representar esse modelo e usamos o Grupo de Renormalização Numérico para diagonalizá-lo. Analisamos a influência de cada termo do Hamiltoniano na renormalização da taxa de tunelamento e verificamos que a troca de paridade das funções de onda do buraco tunelante e dos elétrons da banda desempenha papel essencial. Encontramos uma expressão que combina a distância entre as impurezas e a interação Coulombiana em um único parâmetro (a), de tal forma que sistemas diferentes mas que apresentam o mesmo a e a mesma taxa de tunelamento livre têm a mesma curva de calor específico. / We calculate the specific heat of the two-spinless impurity coupled to a fermionic bath. The model takes into account the tunneling of a hole between the impurities. The two-level system representing the impurities is coupled electrostatically with the conduction electrons. Through the specific heat curves, we analyse the renormalization of the tunneling rate as a function of the Coulomb interaction and distance between impurities. The Numerical Renormalization Group is used to diagonalize the tunneling Hamiltonian proposed by Kondo. We analyse the role of each term of the Hamiltonian in the renormalization of the bare tunneling rate and we stress the importance of the exchange parity between impurity states and conduction states. Finally, a parameter a, is found which combines the distance between impurities and Coulomb interaction in such a way that every curve is specified only by a and the bare tunneling rate.

Submitted by Geyciane Santos (geyciane_thamires@hotmail.com) on 2015-08-06T14:07:38Z No. of bitstreams: 1 Dissertação - Isabel Cristina Souza Dinóla.pdf: 562066 bytes, checksum: fb6aeda0c4854690f169abad1c217b8d (MD5) / Approved for entry into archive by Divisão de Documentação/BC Biblioteca Central (ddbc@ufam.edu.br) on 2015-08-07T13:20:19Z (GMT) No. of bitstreams: 1 Dissertação - Isabel Cristina Souza Dinóla.pdf: 562066 bytes, checksum: fb6aeda0c4854690f169abad1c217b8d (MD5) / Approved for entry into archive by Divisão de Documentação/BC Biblioteca Central (ddbc@ufam.edu.br) on 2015-08-07T13:24:35Z (GMT) No. of bitstreams: 1 Dissertação - Isabel Cristina Souza Dinóla.pdf: 562066 bytes, checksum: fb6aeda0c4854690f169abad1c217b8d (MD5) / Made available in DSpace on 2015-08-07T13:24:35Z (GMT). No. of bitstreams: 1 Dissertação - Isabel Cristina Souza Dinóla.pdf: 562066 bytes, checksum: fb6aeda0c4854690f169abad1c217b8d (MD5) Previous issue date: 2009-05-22 / CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / The phase diagram of the two-dimensional super-antiferromagnetic (SAF) Ising model in the presence of a magnetic field is investigated within the framework of a real-space renormalization-group approximation. We consider nearest neighbor ferromagnetic interactions along the x(y) direction and antiferromagnetic interactions in the y(x) direction. The system presents a ordered phase at low temperatures and zero fields. The presence of a magnetic field induces a competition between the energy interactions of the SAF Hamiltonian. The resulting behavior has been a matter of controversy in the last years. We depicted the main results in the magnetic field versus temperature phase diagram. A second-order transition line separates a super-antiferromagnetic phase from a field induced ferromagnetic phase. Our study reveals that the magnetic field induces a phase transition at a single temperature value, thus, we did not find any evidence of reentrant behavior as claimed by some authors. / Utilizamos uma técnica de grupo de renormalização no espaço real para estudar o sistema super antiferromagneto (SAF) de Ising bidimensional sob a influência de um campo magnético externo. Neste modelo as interações de primeiros vizinhos na direção x são ferromagnéticas e na direção y são antiferromagnéticas. Este sistema apresenta uma fase ordenada, para baixas temperaturas e campos nulos, com uma estrutura de linhas ferromagnéticas e colunas antiferromagnéticas. A aplicação do campo magnético induz uma competição entre as energias de interação do modelo e o comportamento resultante desta competição tem sido objeto de estudo e gerado algumas controvérsias nos últimos anos. Na presença do campo magnético observa-se, além da fase SAF, a fase ferromagnética induzida pelo campo (FIC). Apresentamos neste trabalho o diagrama de fases completo do sistema SAF no plano temperatura versus campo magnético. O diagrama de fases obtido mostra uma linha de transição de segunda ordem separando a fase SAF da fase FIC. Nossos resultados contrariam resultados anteriores que preveêm um comportamento reentrante no diagrama de fases do sistema SAF.

Espectros de foto-emissão são calculados com um modelo simples para a adsorção química em superfícies metálicas. Neste modelo já discutido por outros autores, o metal é representado por uma banda de condução semipreenchida e o íon adsorvido por dois níveis: um nível profundo, inicialmente ocupado pelo fotoelétron e o segundo, um nível ressonante, um orbital do átomo adsorvido o qual, atraído pelo potencial do buraco profundo, é deslocado para abaixo da energia de Fermi. O cálculo, baseado nas técnicas de grupo de renormalização desenvolvidas por Wilson para resolver o problema Kondo, considera pela primeira vez a interação eletrostática entre o buraco profundo e os estados de condução. Os resultados mostram que esta interação reduz efetivamente o acoplamento entre o nível ressonante e a banda de condução, e, portanto, modifica qualitativamente os espectros de foto-emissão. / X-Ray Photoemission spectra (XPS) are calculated for a simple model for chemisorptions on metallic surfaces. In the spineless model, already discussed by other authors, the metal is represented by a half-filled conduction band and the adsorbed ion by two levels, one representative of a deep core state initially occupied by the photoelectron and the second, a resonant level, of an initially empty adsorbate orbital which, attracted by the core hole potential, is dragged below the Fermi energy. The calculation based on the renormalization group techniques devised by Wilson to analyze the Rondo problem, accounts for the first time for the electrostatic interaction between the core hole and the conduction states. The results show that this interaction effectively narrows the coupling between the resonant level and the conduction band and hence changes qualitatively the photoemission spectra.

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)

Ces travaux de thèse se sont concentrés sur le développement, l'implémentation et l'application de différents types de méthodes quantiques prenant la corrélation électronique en compte, dans le but de fournir des outils performants pour la description de systèmes moléculaires à l'état fondamental et excité. La méthode dite DMRG (Density Matrix Renormalization Group) a été étudiée et un logiciel correspondant a été développé en FORTRAN. Cette méthode permet de limiter le nombre d'états électroniques à prendre en compte, ce qui fait gagner du temps de calcul, tout en assurant une précision des résultats du même ordre que celle fournie par les toutes meilleures méthodes post-Hartree-Fock actuelles. Dans la deuxième partie de cette thèse, nous avons utilisé une autre méthode : la DFT (Density Functional Theory). Une étude théorique a été effectuée sur deux fonctionnelles à séparation de portée (HISS-A et -B) afin d'évaluer dans quelle mesure ces fonctionnelles, développées au départ pour l'étude des systèmes métalliques, pouvaient être appliquées à la description de l'état fondamental et excité de systèmes moléculaires hautement conjugués. Nous avons également utilisé la DFT afin de modéliser et rationaliser le comportement photo-physique d'un composé moléculaire présentant une émission dite " duale ". Nous avons pu ainsi caractériser le comportement complexe de la molécule à l'état excité et expliquer les résultats surprenants qui avaient été observés, en particulier au niveau des spectres d'émission UV et d'excitation de fluorescence. Le phénomène d'émission duale observé a ainsi pu être lié à la présence d'un degré de liberté conformationnel important de la molécule. / In the last few years, a lot of energy has been put forward in the area of quantum chemistry to develop new methods, or to improve existing methods, that are able to describe very precisely the electronic structure of molecular systems. In this manuscript, a precise overview of such a method (namely the Density Matrix Renormalization Group, DMRG method) is given. A software able to carry out DMRG calculations has indeed been developed from scratch in the laboratory during this thesis. This method can be seen as a post-Hartree-Fock method, in which only the electronic states that are relevant for the correct description of the molecule are kept. In this way, the computational cost remains acceptable, and the results are in line with those given by "exact" methods such as full-CI. Density Functional Theory (DFT) has also been investigated in this work. DFT and TD-DFT calculations have indeed also been carried out. The performances of two middle-range-separated functionals, namely HISS-A and HISS-B, to describe electronic transitions in conjugated molecules have been probed in a theory vs. theory study. Those functionals, which had been first developed for the study of metals, show to be adequate for the correct description of electronic excitations of chromophores and of push-pull molecules. Optical properties of a dual emittor have also been studied using TD-DFT. The dual emission of this molecule has been shown to stem from the presence of two distinct emissive states, respectively of Intramolecular Charge Transfer (ICT) and locally excited (LE) nature. TD-DFT has allowed us to link those two emissive states to two different conformations of the molecule.

The objective of this thesis is to reach theoretical understanding of the unusual relationship between charge-ordering and superconductivity in correlated-electron systems. The competition between these broken symmetries and magnetism in the cuprate high temperature superconductors has been extensively discussed, but exists also in many other correlated-electron superconductors, including quasi-two-dimensional organic charge-transfer solids. It has been suggested that the same attractive interaction is responsible for both charge-order and superconductivity. We propose that the specific interaction is the tendency in correlated-electron systems to form spin-singlet bonds, which is strongly enhanced at the commensurate carrier density p of ½ a charge carrier per site, characteristic of all superconducting charge-transfer solids. To probe superconductivity driven by electron correlations, a necessary condition is that electron-electron interactions enhance superconducting pair-pair correlations, relative to the non-interacting limit. We have performed state of the art numerical calculations on the two-dimensional Hubbard model on different triangular lattices, as well as other lattices corresponding to K-BEDT-TTF based organic charge transfer solids, for the complete range of carrier densities per site p (0 ≤ p ≤ 1). We have shown that pair-pair correlation for each cluster is enhanced by electron-electron interaction only for p ≃ 0.5, far away from the density range thought to be important for superconductivity. Although initial focus is on charge-transfer solids, the results of the research will impact the field of correlated electrons as a whole. We believe our calculations will provide fundamental and fresh insight to the theory of superconductivity in strongly correlated systems.

Cette these examine deux aspects des theories conformes des champs (TCC) en d dimensions.Sa premiere parti est dediee aux blocs conformes, des fonctions speciales qui contribuent au developpement en ondes partielles des fonctions a quatre points dans les TCC. On montre que ces blocs admettent un developpement en coordonnees polaires dont les coecients se calculent par une recurrence. Les blocs conformes sont naturellement denis sur le plan complexe : on considere alors leur restriction a l'axe r eel, an de montrer qu'ils obeissent une equation dierentielle sur ce domaine, ce qui mene a un algorithme ecace pour calculer les blocs conformes et leurs derivees pour tout d. Quelques applications au programme de bootstrap sont developpees. La seconde partie de cette these examine les perturbations d'une TCC par des operateurs pertinents. On etudie de tels ots du groupe de renormalisation en utilisant la Methode de Troncature Conforme (MTC) de Yurov et Zamolodchikov, une methode numerique qui permet de faire des calculs non-perturbatifs en theorie quantique des champs. Deux theories derentes sont considerees : le boson libre avec un terme de masse, et la theorie 4. Pour le dernier cas, les resultats de la MTC mettent en evidence la brisure de symetrie Z2. Finalement, on developpe une methode pour reduire les erreurs de troncature en ajoutant des contre-termes a l'action \nue" de la MTC, suivant des travaux anterieurs en d = 2 dimensions. / This thesis investigates two aspects of Conformal Field Theories (CFTs) in d dimensions. Its rst part is devoted to conformal blocks, special functions that arise in the partial wave expansion of CFT four-point functions. We prove that these conformal blocks admit an expansion in terms of polar coordinates and show that the expansion coecients are determined by recursion relations. Conformal blocks are naturally dened on the complex plane: we study their restriction to the real line, and show that they obey a fourth-order dierential equation there. This ODE can be used to eciently compute conformal blocks and their derivatives in general d. Several applications to the conformal bootstrap program are mentioned. The second half of this thesis investigates RG ows that are dened by perturbing a CFT by a number of relevant operators. We study such ows using the Truncated Conformal Space Approach (TCSA) of Yurov and Zamolodchikov, a numerical method that allows for controlled computations in strongly coupled QFTs. Two dierent RG ows are considered: the free scalar feld deformed by a mass term, and 4 theory. The former is used as a benchmark, in order to compare numerical TCSA results to exact predictions. TCSA results for 4 theory display spontaneous Z2 symmetry breaking at strong coupling: we study the spectrum of this theory both in the Z2-broken and preserved phase, and we compare the critical exponents governing the phase transition to known values. In a separate chapter, we show how truncation errors can be reduced by adding suitable counterterms to the bare TCSA action, following earlier work in d = 2 dimensions.

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第21571号 / 理博第4478号 / 新制||理||1642(附属図書館) / 京都大学大学院理学研究科物理学・宇宙物理学専攻 / (主査)准教授 菅沼 秀夫, 教授 永江 知文, 教授 田中 貴浩 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM