<p dir="ltr">Complexity has played an increasingly important role in recent years. In this dissertation, we study some notions of complexity in systems that exhibit critical behaviour. Our results show that complexity as it is generally understood in holographic and lattice models of criticality can have several ambiguities. But despite these ambiguities, there are some features that are universally true. On the phase diagram of the system, it is the critical point which has the most complex ground state. States of physical systems with a large complexity tend to be hard to simulate using quantum circuits. Near the critical point, there is a part of complexity which is non-analytic and scales universally, i.e, the scaling is independent of the microscopic details of the Hamiltonian but depends only on the dimensionality of the system, and of the deforming operator. The coefficient of this term is unambiguous, i.e, it is not affected by the various changes in the definition of complexity which plague all the analytic terms near the critical point. We show this in lattice, field-theoretic and holographic calculations. These results were first presented in our earlier studies.</p>

The determination of the phase boundary between the charge density wave and the Luttinger Liquid phase for the one-dimensional Peierls extended Hubbard model is done using Stochastic Series Expansion and comparison is done with the phase boundary for the Extended Hubbard model. The result of adding an electron-phonon interaction is that the charge density wave phase weakens. par The energy autocorrelation time is reported for the Extended Hubbard Model and the Peierls Hubbard Model. For coupling near and above the critical coupling the autocorrelation time increases exponentially. par Also investigated is the presence of a spin gap and the critical value of phonon coupling with respect to two parameters, (1) the bare phonon frequency and (2) different U, at one-quarter filling.

Die vorliegende Arbeit beschäftigt sich mit der mikroskopischen Modellierung von strominduziertem Schalten der Magnetisierung in magnetischen Tunnelstrukturen. Die Tunnelstruktur besteht aus zwei durch einen nichtmagnetischen Isolator voneinander getrennten Ferromagneten und einem Paramagneten, der als Elektronenreservoir dient. Die Ferromagnete werden beide durch das Hubbard-Modell beschrieben. Durch Anlegen einer Spannung verschieben sich die chemischen Potentiale auf beiden Seiten des Isolators, wodurch ein endlicher Tunnelstrom entsteht. Dieser wird im Rahmen des Modells durch eine Hybridisierung zwischen benachbarten Schichten simuliert. Das Modell muss im Nichtgleichgewicht gelöst werden, da aufgrund der unterschiedlichen chemischen Potentiale thermodynamisches Gleichgewicht nicht angenommen werden darf. Daher wird zur analytischen Auswertung der Keldysh-Formalismus verwendet, der eine Erweiterung der Viel-Teilchen-Theorie ins Nichtgleichgewicht darstellt. Da es sich beim Hubbard-Modell um ein nicht exakt lösbares Viel-Teilchen-Modell handelt, wurde in der Arbeit eine approximative Lösung, der sogenannte Nichtgleichgewichtsspektraldichteansatz, entwickelt. Dieser beruht auf einer Hochenergieentwicklung der retardierten Greenfunktion mit Hilfe der exakt berechenbaren Spektralmomente. Die numerischen Resultate stimmen qualitativ mit dem Experiment überein. Insbesondere gelingt es, das Hystereseverhalten der Magnetisierung des freien Ferromagneten in Abhängigkeit der angelegten Spannung korrekt zu reproduzieren. Es kann somit allein durch Anlegen einer Spannung kontrolliert zwischen paralleler und antiparalleler Ausrichtung der Magnetisierungen geschaltet werden. Dieses Phänomen ist anhand der entsprechenden Quasiteilchenzustandsdichten erklärbar. Weiterhin wird das Verhalten der kritischen Spannung systematisch in Form von Phasendiagrammen dargestellt und diskutiert. / This thesis is concerned with the microscopic modelling of current-induced switching of magnetization in magnetic tunnel junctions. The tunnel junction consists of two ferromagnets which are divided by a nonmagnetic insulator and a paramagnet, which acts as an electron reservoir. The ferromagnets are both described by the Hubbard model. By applying a voltage the chemical potentials on both sides of the insulator are shifted which results in a finite tunneling current. Within the model the current is simulated by a hybridization between neighbouring regions. The model has to be solved in non-equilibrium since thermal equilibrium requires a constant chemical potential for the whole system, which is not the case due to the voltage. Thus the Keldysh formalism will be used for evaluating the model. Since the Hubbard model is not exactly solvable one needs approximations. In this work a non-equilbrium spectral density approach is developed. It is based on a high-energy expansion of the retarded Green''s function and takes interactions beyond the mean field level into account. The numerical results of the theory are in qualitative agreement with experiments. It will be shown that it is possible to correctly get the hysterisis behaviour of the magnetization of the free ferromagnet in dependence on the applied voltage. Thus the relative alignment of the two magnetizations can be switched just by applying an electric field. This can be explained with the corresponding quasiparticle densities of state. Furthermore the behaviour of the critical voltage will be discussed systematically by calculating phase diagrams of the tunnel junction.

In this work we investigate some aspects of the physics of strongly correlated systems by taking into account both electron-electron and electron-phonon interactions as basic mechanisms for reproducing electronic correlations in real materials. The relevance of the electron-electron interactions is discussed in the first part of this thesis in the framework of a self-consistent theoretical approach, named Composite Operator Method (COM), which accounts for the relevant quasi-particle excitations in terms of a set of composite operators that appear as a result of the modification imposed by the interactions on the canonical electronic fields. We show that the COM allows the calculation of all the relevant Green s and correlation functions in terms of a number of unknown internal parameters to be determined self-consistently. Therefore, depending on the balance between unknown parameters and self-consistent equations, exact and approximate solutions can be obtained. By way of example, we discuss the application of the COM to the extended t-U-J-h model in the atomic limit, and to the two-dimensional single-band Hubbard model. In the former case, we show that the COM provides the exact solution of the model in one dimension. We study the effects of electronic correlations as responsible for the formation of a plethora of different charge and/or spin orderings. We report the phase diagram of the model, as well as a detailed analysis of both zero and finite temperature single-particle and thermodynamic properties. As far as the single-band Hubbard model is concerned, we illustrate an approximated self-consistent scheme based on the choice of a two-field basis. We report a detailed analysis of many unconventional features that arise in single-particle properties, thermodynamics and system's response functions. We emphasize that the accuracy of the COM in describing the effects of electronic correlations strongly relies on the choice of the basis, paving the way for possible multi-pole extensions to the two-field theory. To this purpose, we also study a three-field approach to the single-band Hubbard model, showing a significant step forward in the agreements with numerical data with respect to the two-pole results. The role of the electron-phonon interaction in the physics of strongly correlated systems is discussed in the second part of this thesis. We show that in highly polarizable lattices the competition between unscreened Coulomb and Fröhlich interactions results in a short-range polaronic exchange term Jp that favours the formation of local and light pairs of bosonic nature, named bipolarons, which condense with a critical temperature well in excess of hundred kelvins. These findings, discussed in the framework of the so-called polaronic t-Jp model, are further investigated in the presence of a finite on-site potential U, coming from the competition between on-site Coulomb and Fröhlich interactions. We discuss the role of U as the driving parameter for a small-to-large bipolaron transition, providing a possible explanation of the BEC-BCS crossover in terms of the properties of the bipolaronic ground state. Finally, we show that a hard-core bipolarons gas, studied as a charged Bose-Fermi mixture, allows for the description of many non Fermi liquid behaviours, allowing also for a microscopic explanation of pseudogap features in terms of a thermal-induced recombination of polarons and bipolarons, without any assumption on preexisting order or broken symmetries.

Cette thèse traite du développement et de l’implémentation de nouvelles méthodes visant à décrire la corrélation électronique forte dans les molécules et les solides. Après avoir introduit l’état de l’art des méthodes utilisées en chimie quantique et en physique de la matière condensée, une nouvelle méthode hybride combinant théorie de la fonction d’onde et théorie de la fonctionnelle de la densité (DFT) est présentée et s’intitule “site-occupation embedding theory” (SOET). Celle-ci est appliquée au modèle de Hubbard à une dimension. Ensuite, le problème du gap fondamental est revisité en DFT pour les ensembles, où la dérivée discontinue est réécrite comme une fonctionnelle de la densité de l'état fondamental. Enfin, une extension à la chimie quantique est proposée, basée sur une fonction d’onde de séniorité zéro complémentée par une fonctionnelle de la matrice densité, et exprimée dans la base des orbitales naturelles. / The thesis deals with the development and implementation of new methods for the description of strong electron correlation effects in molecules and solids. After introducing the state of the art in quantum chemistry and in condensed matter physics, a new hybrid method so-called ``site-occupation embedding theory'' (SOET) is presented and is based on the merging of wavefunction theory and density functional theory (DFT). Different formulations of this theory are described and applied to the one-dimensional Hubbard model. In addition, a novel ensemble density functional theory approach has been derived to extract the fundamental gap exactly. In the latter approach, the infamous derivative discontinuity is reformulated as a derivative of a weight-dependent exchange-correlation functional. Finally, a quantum chemical extension of SOET is proposed and based on a seniority-zero wavefunction, completed by a functional of the density matrix and expressed in the natural orbital basis.

Orientador: Eduardo Miranda / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Física "Gleb Wataghin" / Made available in DSpace on 2018-09-24T13:52:11Z (GMT). No. of bitstreams: 1 HerazoWarnes_JesusMaria_D.pdf: 4836710 bytes, checksum: 5b7290f1db20bc31b153f3e7202fff39 (MD5) Previous issue date: 2011 / Resumo: A questão da natureza das transições de fases de sistemas de redes de bósons tem se tornado cada vez mais urgente à vista da capacidade de carregamento de átomos ultrafrios em redes ópticas. Nesta tese, tentamos avançar este conhecimento através do estudo de 3 modelos básicos de redes de bósons interagentes. Inicialmente, determinamos o diagrama de fases c as propriedades físicas do modelo bosônico de impureza única de Anderson. Este modelo é interessante tanto em si mesmo quanto por causa de sua relação com outras abordagens teóricas tais como a teoria dinâmica de campo médio bosônica. Usamos como estratégia a inclusão de um pequeno campo externo acoplado ao parâmetro de ordem superfluido, que quebra a simetria global de calibre do modelo. Desta forma, foi possível estudar a transição de condensação de Base-Einstein através do critério de quebra espontânea de simetria global de calibre. Outras quantidades como a ocupação da impureza, o desvio padrão da ocupação e a susceptibilidade com respeito ao campo externo também foram calculadas, caracterizando a transição de fase do modelo. Alguns desses resultados foram comparados com aqueles já obtidos na literatura através do grupo de renormalização numérico. Encontramos bom acordo entre os dois métodos. O segundo estudo realizado nesta tese refere-se ao comportamento crítico do modelo de Bose-Hubbard desordenado através da chamada teoria de campo médio estocástica. O objeto central dessa teoria de campo médio é a distribuição de parâmetros de ordem P(?). Estudos numéricos estabelecem que perto da linha crítica que separa as fases superfluida e vidro de Base do modelo, essa distribuição exibe uma grande região com comportamento de lei de potência P(?) ~ ? ^-(1+ß_c), onde ß_c < 1. Usando esse comportamento como tentativa, obtivemos analiticamente tanto a fronteira de fases quanto o valor do expoente crítico da lei de potência ß_c , encontrando um razoável acordo com os resultados numéricos e avançando o entendimento da natureza da transição de fase específica ao modelo desordenado. Finalmente, o modelo de Bose-Hubbard desordenado para partículas de spin-1 foi estudado dentro da teoria de campo médio estocástica. As distribuições de probabilidade de várias quantidades físicas como o parâmetro de ordem superfluido, o desvio padrão da ocupação por sítio, a fração do condensado, o quadrado do operador de spin, bem como seus valores médios, foram determinados para as três fases do modelo, a saber, o superfluido polar, o isolante de Mott e o vidro de Bose. Uma completa caracterização das propriedades físicas dessas fases e das transições de fase entre elas foi estabelecida / Abstract: The question of the nature of phase transitions of systems of lattice bosons has become increasingly more pressing in view of the capability of loading ultracold atoms in opticallattices. In this thesis we try to advance this understanding through the study of 3 basic models of interacting lattice bosons. Initially, we determined the phase diagram and physical properties of the bosonic singleimpurity Anderson model. This model is interesting both in its own right and because of its relation to other theoretical approaches such as the bosonic dynamical field theory method. We used as strategy the inclusion of a small external field coupled to the superfluid order parameter, which breaks the global gauge symmetry of the model. Thus, it was possible to study the Base-Einstein condensation transition through the criterion of the onset of spontaneous broken global gauge symmetry. Other quantities such as the occupation of the impurity, the standard deviation of the occupation and the susceptibility with respect to the external! Field were calculated characterizing the phase transition in the model. Some of the results were compared with those already reported in the literature, obtained with tic numerical renormalization group. We found good agreement between the two methods. The second study carried out in this thesis concerned the critical behavior of the disordered Bose-Hubbard model within the so-called stochastic mean-field theory. The central object of this mean-field theory is the distribution of order parameters P(?). Numerical studies establish that near the critical line separating the superfluid and Bose glass phases of this model, this distribution shows a wide region of power-law behavior P(?) ~ ? ^-(1+ß_c), where ß_c < 1. Using this behavior as an Ansatz, we obtained analytically both the phase boundary and the value of the critical power-law exponent ß_c, finding a reasonably good agreement with the numerical results and thus shedding new light on the nature of this phase transition specific to disordered model. Finally, the disordered Bose-Hubbard model for spin-1 particles was studied within the stochastic mean-field theory. The probability distributions of various physical quantities, such as the superfluid order parameter, the standard deviation of the occupation per site, the condensate fraction, the square of the spin operator, as well as their average values, were determined for the three phases of the model, namely, the polar superfluid, the Mott insulating and the Bose glass phases. A complete characterization of the physical properties of these phases and the phase transitions between them was then established / Doutorado / Física da Matéria Condensada / Doutor em Ciências

The physics of cuprates is strongly influenced by the dimension of the cooper-oxygen network in the considered crystals. Due to the rich manifoldness of different network geometries realized by nature, cuprates are ideal model systems for experimental and theoretical studies of low-dimensional, strongly correlated systems. The dimensionality of the considered model compounds varies between zero and three with a focus on one- and two-dimensional compounds. Starting from LDA band structure calculations, the relevant orbitals for the low-energy physics have been characterized together with a discussion of the chemical bonding in the investigated compounds. By means of a systematic approach for various compounds, the influence of particular structural components on the electronic structure could be concluded. For the undoped cuprate compounds, paramagnetic LDA band structure calculations yield a metallic groundstate instead of the experimentally observed insulating behavoir. The strong correlations were taken into account using Hubbard- or Heisenberg-like models for the investigation of the magnetic couplings in cuprates. The necessary parameters were obtained from tight-binding parameterizations of LDA band structures. Finallly, several ARPES as well as XAS measurements were interpreted. The present work shows, that the combination of experiment, LDA, and model calculations is a powerful tool for the investigation of the electronic structure of strongly correlated systems.

The advancement in the eld of cold-atoms has generated a lot of interest in the condensed matter community. Cold-atom experiments can simulate clean, disor-der/impurity free systems very easily. In these systems, we have a control over various parameters like tuning the interaction between particles by the Feshbach resonance, tuning the hopping between lattice sites by laser intensity and so on. As a result, these systems can be used to mimic various theoretical models, which was hindered because of various experimental limitations. Thus, we have an ex-perimental tool in which we can start with a simple theoretical model and later tune the model experimentally and theoretically to simulate the real materials. This will be helpful in studying the physics of the real materials as we can control interactions as well as the impurities can also be taken care of. But the advance-ment in the eld of cold atoms has seen a roadblock for the fermions in optical lattices. The super uid and anti-ferromagnetic phases has not been achieved for fermions in optical lattices due to the \cooling problem" (entropy issues). In this thesis, we have addressed the issue of the \cooling problem" for fermions in optical lattice systems and studied the system with determinant quantum Monte Carlo technique. We start by giving a general idea of cold-atoms and optical lat-tice potentials, and a brief review of the experimental work going on in the cold-atomic systems. Experimental limitations like \fermionic cooling problem" have been discussed in some detail. Then we proposed a bilayer band-insulator model to circumvent the \entropy problem" and simultaneously increasing the transi-tion temperature for fermions in optical lattices. We have studied the attractive Hubbard model, which is the minimal model for fermions in optical lattices. The techniques that we have used to study the model are mean- eld theory, Gaussian uctuation theory and determinant quantum Monte Carlo numerical technique. . Chapter-1 : provides a general introduction to the ultra-cold atoms, optical lattice and Feshbach resonance. In this chapter we have discussed about cold-atom experiments in optical lattice systems. Here, we have brie y discussed the control over various parameters in the experiments. The goal of these experiments is to realize or mimic many many-body Hamiltonians in experiments, which until now was just a theoretical tool to describe various many-body physics. In the end we give a brief idea for introducing disorder in the cold-atom experiments discuss the limitations of these experiments in realizing the \interesting" super uid and anti-ferromagnetic phases of fermionic Hubbard model in optical lattices. Chapter-2 : gives a brief idea of \Determinant Quantum Monte-Carlo" (DQM C) technique that has been used to study these systems. In this chapter we will discuss the DQM C algorithm and the observables that can be calculated. We will discuss certain limitation of the DQM C algorithm like numerical instability and sign problem. We will brie y discuss how sign problem doesn't occur in the model we studied. Chapter-3 : discusses the way by which we can bypass the \cooling problem" (high entropy state) to get a fermionic super uid state in the cold atom experi-ments. In this chapter we propose a model whose idea hinges on a low-entropy band-insulator state, which can be tuned to super uid state by tuning the on-site attractive interaction by Feshbach resonance. We show through Gaussian uctua-tion theory that the critical temperature achieved is much higher in our model as compared to the single-band Hubbard model. Through detailed variational Monte Carlo calculations, we have shown that the super uid state is indeed the most stable ground state and there is no other competing order. In the end we give a proposal for its realization in the ultra-cold atom optical lattice systems. Chapter-4 : discusses the DQM C study of the model proposed in chapter- 3. Here we have studied the various single-particle properties like momentum distribution, double occupancies which can be easily measured in cold-atom ex-periments. We also studied the pair-pair and the density-density correlations in detail through DQM C algorithm and mapped out the full T U phase diagram. We show that the proposed model doesn't favor the charge density wave for the interaction strengths we are interested in. Chapter-5 : gives a brief idea of the e ect of adding an on-site random disorder in our proposed bilayer-Hubbard model. We study the e ect of random disorder on various single-particle properties which can be easily veri ed in cold-atom ex-periments. We studied the suppression of the pair-pair correlations as we increase the disorder strength in our proposed model. We nd that the critical value of the interaction doesn't change in the weak-disorder limit. We estimated the critical disorder strength needed to destroy the super uid state and argued that the tran-sition from the super uid to Bose-glass phase in presence of disorder lies in the universality class of (d + 1) XY model. In the end, we give a schematic U V phase diagram for our system. Chapter-6 : We studied the bilayer attractive Hubbard model in different lattice geometry, the bilayer honeycomb lattice, both in presence and in absence of the on-site random disorder. We discussed how the pair-pair and density-density cor-relations behave in the presence and absence of disorder. Through the finite-size scaling analysis we see the co-existence of the super fluid and the charge density wave order at half- lling. An in nitesimal disorder destroys the CDW order com-pletely while the super uid phase found to be robust against weak-disorder. We estimated the critical interaction strength, the critical temperature and the critical disorder strength through nite-size scaling, and provide a putative phase diagram for the system considered.

La réalisation de condensats de Bose-Einstein et de gaz de Fermi dégénérés ont déclenché d'énormes progrès dans les méthodes théoriques ainsi que dans la mise en place de nouvelles techniques expérimentales. Parmi celles-ci, de fascinantes possibilités viennent de l'implémentation de réseaux optiques : potentiels périodiques pour atomes neutres créés à travers l'interférence de rayons laser. Un gaz dégénéré dans un réseau optique peut être forcé dans des pièges fortement anisotropes, jusqu'à réduire la dimensionnalité du système physique. Du point de vue fondamental, le comportement des ondes de matière en dimensions réduites éclaircit les propriétés intrinsèques des interactions entre particules. En outre, ces systèmes à dimensionnalité réduite peuvent être manipulés afin de créer des simulateurs quantiques de la matière condensée, comme par exemple des réseaux à deux dimensions, dans un environnement pur et contrôlable. Motivés par les passionnantes perspectives de ce domaine, on a consacré cette Thèse à l'étude théorique de deux systèmes dans lesquels une onde de matière se propage en dimensions réduites. L'interaction dipôle-dipôle, à longue portée et anisotrope, affecte fortement le comportement des gaz quantiques. Les progrès expérimentaux dans ce domaine florissant permettront bientôt de piéger dans des réseaux optiques un gaz dégénéré de dipôles. Dans la première partie de cette thèse, on considère l'apparition d'une seule résonance dipolaire dans l'interaction entre deux particules pour différents systèmes quasi-unidimensionnels. On propose une approche à deux canaux qui décrit cette résonance dans un piège harmonique fortement allongé “en forme de cigare”, qui représente l'approximation d'un site d'un réseau optique quasi-unidimensionnel. A` ce stade, on développe un nouveau modèle étendu de Bose-Hubbard atome-dimère, qui est valable pour des bosons dipolaires dans un réseau optique quasi-unidimensionnel. On étudie donc le diagramme de phase du modèle pour T =0 par la diagonalisation exacte de systèmes de petite taille, en soulignant les effets de la résonance dipolaire sur la physique à plusieurs corps dans le réseau. Dans la seconde partie de la thèse, on propose un modèle pour réaliser des simulateurs quantiques de cristaux bidimensionnels avec des atomes froids, basé sur le piégeage indépendant de deux espèces atomiques. La première constitue une onde de matière bidimensionnelle qui interagit exclusivement avec les atomes de la seconde espèce, piégés aux nœuds d'un réseau optique bidimensionnel. En introduisant une approche théorique générale, on examine les propriétés de transport de l'onde de matière. On propose des exemples d'application pour réseaux soit de Bravais (carré, triangulaire), soit de non-Bravais (graphène, kagomé), en étudiant soit des systèmes périodiques idéaux, soit des systèmes de taille expérimentale et désordonnés. Les caractéristiques d'un réseau atomique artificiel dépendent de l'intensité de l'interaction entre les deux espèces, qu'on montre être largement réglable grâce à des résonances à dimensionnalité mixte de type 0D-2D. / The experimental achievement of Bose-Einstein condensation and Fermi degeneracy with ultracold gases boosted tremendous progresses both in theoretical methods and in the development of new experimental tools. Among them, intriguing possibilities have been opened by the implementation of optical lattices: periodic potentials for neutral atoms created by interfering laser beams. Degenerate gases in optical lattices can be forced in highly anisotropic traps, reducing the effective dimensionality of the system. From a fundamental point of view, the behavior of matter waves in reduced dimensions sheds light on the intimate properties of interparticle interactions. Furthermore, such reduced-dimensional systems can be engineered to quantum-simulate fascinating solid state systems, like bidimensional crystals, in a clean and controllable environment. Motivated by the exciting perspectives of this field, we devote this Thesis to the theoretical study of two systems where matter waves propagate in reduced dimensions.The long-range and anisotropic character of the dipole-dipole interaction critically affects the behavior of dipolar quantum gases. The continuous experimental progresses in this flourishing field might lead very soon to the creation of degenerate dipolar gases in optical potentials. In the first part of this Thesis, we investigate the emergence of a single dipolar-induced resonance in the two-body scattering process in quasi-one dimensional geometries. We develop a two-channel approach to describe such a resonance in a highly elongated cigar-shaped harmonic trap, which approximates the single site of a quasi-one- dimensional optical lattice. At this stage, we develop a novel atom-dimer extended Bose- Hubbard model for dipolar bosons in this quasi-one-dimensional optical lattice. Hence we investigate the T=0 phase diagram of the model by exact diagonalization of a small- sized system, highlighting the effects of the dipolar-induced resonance on the many-body behavior in the lattice.In the second part of the Thesis, we present a general scheme to realize cold-atom quantum simulators of bidimensional atomic crystals, based on the possibility to independently trap two different atomic species. The first one constitutes a two-dimensional matter wave which interacts only with the atoms of the second species, deeply trapped around the nodes of a two-dimensional optical lattice. By introducing a general analytic approach, we investigate the matter-wave transport properties. We propose some illustrative appli- cations to both Bravais (square, triangular) and non-Bravais (graphene, kagomé) lattices, studying both ideal periodic systems and experimental-sized, eventually disordered, ones. The features of the artificial atomic crystal critically depend on the two-body interspecies interaction strength, which is shown to be widely tunable via 0D-2D mixed-dimensional resonances.

Neste trabalho utilizamos sistemas modelos no desenvolvimento, implementação e análise de funcionais orbitais da densidade, focando, em particular, nas correções de autointeração de Perdew-Zunger (PZSIC) e Lundin-Eriksson (LESIC). Aplicamos as correções de auto-interação ao funcional local (LDA) do modelo de Hubbard e de poços quânticos semicondutores, ambos unidimensionais, no caso estático e dependente do tempo, respectivamente. Para o modelo de Hubbard unidimensional, comparamos a LDA, LDA+PZSIC e LDA+LESIC, identificando o desempenho para energias e densidades do estado fundamental, com e sem impurezas locais, além do gap fundamental de energia. Em adição, averiguamos o desempenho diante de cargas fracionárias, estabelecendo conexões com o erro de delocalização da LDA. Mostramos a possibilidade da correta descrição das freqüências das oscilações de Friedel no modelo de Hubbard, além de investigar como a falha da LDA em reproduzir esse aspecto pode estar relacionada com os erros de auto-interação e delocalização. Investigamos ainda as diferentes possibilidades de implementação autoconsistente de qualquer funcional orbital da densidade, analisando a relação entre funcionais aproximados e suas implementações aproximadas. Nos poços quânticos, sob o enfoque dependente do tempo, analisamos a descontinuidade do potencial de troca e correlação ao variarmos o número de partículas, em dois processos distintos: a ionização eletrônica em um poço simples e dissociação de um poço duplo assimétrico. No último caso, avaliamos os efeitos da descontinuidade no número total de partículas em cada poço, revelando os mecanismos que resgatam a neutralidade elétrica durante processos de dissociação, com a correta carga final inteira. / In this work we use model systems to develop, implement and analyse orbital-dependent density functionals, focusing, specifically, on the self-interaction corrections (SICs) of Perdew and Zunger (PZSIC) and of Lundin and Eriksson (LESIC). These self-interaction corrections are applied to the local-density approximation (LDA) for the one-dimensional Hubbard model and for semiconductor quantum wells, in one-dimensional static and time-dependent situations. For the one-dimensional Hubbard model we compare LDA, LDA+PZSIC and LDA+LESIC, and investigate the performance of these approaches for ground-state energies, densities and energy gaps, with and without impurities in the system. We also consider the case of fractional charges, where a connection to the delocalization error of the LDA can be made. We show that in principle a correct description of the frequences of Friedel oscillations in the Hubbard model can be obtained from DFT, and investigate how the failure of the LDA in reproducing this is related to the selfinteraction and delocalization errors. Moreover, we investigate different procedures for the selfconsistent implementation of any orbital-dependent functional, and analyse the question of the interplay between an approximate functional and its approximate implementation. For quantum wells sytems we analyse, in a time-dependent framework, the discontinuity of the exchange-correlation potential under variation of the particle number in two different processes: the ionization of a simple quantum well and the dissociation of an asymmetric double well. In the latter case, we also consider the effect of changes in the particle number in each subwell, thus revealing the mechanism that restores electric neutrality during dissociation, with correct final charge.