京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第19476号 / 理博第4136号 / 新制||理||1595(附属図書館) / 32512 / 京都大学大学院理学研究科物理学・宇宙物理学専攻 / (主査)教授 川上 則雄, 教授 石田 憲二, 教授 高橋 義朗 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

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In this thesis we consider the hybrid quantum Monte Carlo method for simulations of the Hubbard and Su-Schrieffer-Heeger model. In the first instance, we discuss the hybrid quantum Monte Carlo method for the Hubbard model on a square lattice. We point out potential ergodicity issues and provide a way to circumvent them by a complexification of the method. Furthermore, we compare the efficiency of the hybrid quantum Monte Carlo method with a well established determinantal quantum Monte Carlo method for simulations of the half-filled Hubbard model on square lattices. One reason why the hybrid quantum Monte Carlo method loses the comparison is that we do not observe the desired sub-quadratic scaling of the numerical effort. Afterwards we present a formulation of the hybrid quantum Monte Carlo method for the Su-Schrieffer-Heeger model in two dimensions. Electron-phonon models like this are in general very hard to simulate using other Monte Carlo methods in more than one dimensions. It turns out that the hybrid quantum Monte Carlo method is much better suited for this model . We achieve favorable scaling properties and provide a proof of concept. Subsequently, we use the hybrid quantum Monte Carlo method to investigate the Su-Schrieffer-Heeger model in detail at half-filling in two dimensions. We present numerical data for staggered valence bond order at small phonon frequencies and an antiferromagnetic order at high frequencies. Due to an O(4) symmetry the antiferromagnetic order is connected to a superconducting charge density wave. Considering the Su-Schrieffer-Heeger model without tight-binding hopping reveals an additional unconstrained Z_2 gauge theory. In this case, we find indications for π-fluxes and a possible Z_2 Dirac deconfined phase as well as for a columnar valence bond ordered state at low phonon energies. In our investigations of the several phase transitions we discuss the different possibilities for the underlying mechanisms and reveal first insights into a rich phase diagram. / In der vorliegenden Arbeit betrachten wir die Hybrid-Quanten-Monte-Carlo-Methode für Simulationen des Hubbard- sowie des Su-Schrieffer-Heeger-Modells. Zunächst diskutieren wir die Hybrid-Quanten-Monte-Carlo-Methode am Beispiel des Hubbard-Modells auf dem Quadratgitter. Wir zeigen mögliche Ergodizitätsprobleme auf und präsentieren eine Möglichkeit, diese durch Verwendung komplexwertiger Hilfsfelder zu vermeiden. Für Simulationen des halbgefüllten Hubbard-Modells auf Quadratgittern vergleichen wir die Effizienz der Hybrid-Quanten-Monte-Carlo-Methode mit der einer weit verbreiteten und gebräuchlichen Determinanten-Quanten-Monte-Carlo-Methode. Ein Grund für die Niederlage der Hybrid-Quanten-Monte-Carlo-Methode in diesem Vergleich ist die Skalierung des benötigten Rechenaufwandes. Die erhoffte sub-quadratische Skalierung in Abhängigkeit von Systemgröße und inverser Temperatur wird nicht beobachtet. Anschließend präsentieren wir eine Formulierung der Hybrid-Quanten-Monte-Carlo-Methode zur Untersuchung des halbgefüllten Su-Schrieffer-Heeger-Modells in zwei Dimensionen. Elektron-Phonon-Modelle wie dieses sind in mehr als einer Dimension für gewöhnlich mit anderen Quanten-Monte-Carlo-Methoden nur schwer simulierbar. Es stellt sich heraus, dass sich die Hybrid-Quanten-Monte-Carlo-Methode deutlich besser zur Simulation dieses Modells eignet. Wir erreichen eine vorteilhafte Skalierung des Rechenaufwandes und präsentieren einen Machbarkeitsnachweis. Folglich verwenden wir die Hybrid-Quanten-Monte-Carlo-Methode für nähere Untersuchungen des Su-Schrieffer-Heeger-Modells. Wir zeigen numerische Resultate für eine gestaffelte Ordnung aus Valenzbindungen bei kleinen Phononfrequenzen und für eine antiferromagnetischen Ordnung bei hohen Frequenzen. Aufgrund einer O(4)-Symmetrie ist die antiferromagnetische Ordnung mit einer supraleitenden Ladungsdichtewelle verknüpft. Ohne Tight-Binding-Hüpfparameter offenbart das Su-Schrieffer-Heeger-Modell eine zusätzliche spezielle Z_2 -Eichsymmetrie, die nicht den Satz von Gauß erfüllt. In diesem Fall finden wir Hinweise für einen π-Flux-Zustand. Bei niedrigen Phononenergien gibt es außerdem Anzeichen für einen möglichen Z_2 Dirac deconfined Zustand sowie eine spaltenweise Ordnung von Valenzbindungen. Bei Untersuchungen der Phasenübergänge beleuchten wir die möglichen Mechanismen, die den Übergängen zugrunde liegen. Zum Abschluss diskutieren wir das vielfältige Phasendiagramm, in welches wir erste Einblicke ermöglichen.

京都大学 / 新制・課程博士 / 博士(理学) / 甲第24176号 / 理博第4867号 / 新制||理||1696(附属図書館) / 京都大学大学院理学研究科化学専攻 / (主査)准教授 倉重 佑輝, 教授 谷村 吉隆, 教授 吉村 一良 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM

京都大学 / 新制・課程博士 / 博士(理学) / 甲第23731号 / 理博第4821号 / 新制||理||1689(附属図書館) / 京都大学大学院理学研究科化学専攻 / (主査)教授 谷村 吉隆, 教授 林 重彦, 教授 渡邊 一也 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM

Semiconductor quantum dot systems offer a promising platform for quantum computation. And these quantum computation candidates are normally based on spin or charge properties of electrons. In these systems, we focus on quantum computation based on electron spins since these systems has good scalability, long coherence times, and rapid gate operations. And this thesis focuses on building a theoretical description of quantum dot systems and the link between theory and experiments. In many quantum dot systems, exchange interactions are the primary mechanism used to control spins and generate entanglement. And exchange energies are normally positive, which limits control flexibility. However, recent experiments show that negative exchange interactions can arise in a linear three-dot system when a two-electron double quantum dot is exchange coupled to a larger quantum dot containing on the order of one hundred electrons. The origin of this negative exchange can be traced to the larger quantum dot exhibiting a spin triplet-like rather than singlet-like ground state. Here we show using a microscopic model based on the configuration interaction (CI) method that both triplet-like and singlet-like ground states are realized depending on the number of electrons. In the case of only four electrons, a full CI calculation reveals that triplet-like ground states occur for sufficiently large dots. These results hold for symmetric and asymmetric quantum dots in both Si and GaAs, showing that negative exchange interactions are robust in few-electron double quantum dots and do not require large numbers of electrons. Recent experiments also show the potential to utilize large quantum dots to mediate superexchange interaction and generate entanglement between distant spins. This opens up a possible mechanism for selectively coupling pairs of remote spins in a larger network of quantum dots. Taking advantage of this opportunity requires a deeper understanding of how to control superexchange interactions in these systems. Here, we consider a triple-dot system arranged in linear and triangular geometries. We use CI calculations to investigate the interplay of superexchange and nearest-neighbor exchange interactions as the location, detuning, and electron number of the mediating dot are varied. We show that superexchange processes strongly enhance and increase the range of the net spin-spin exchange as the dots approach a linear configuration. Furthermore, we show that the strength of the exchange interaction depends sensitively on the number of electrons in the mediator. Our results can be used as a guide to assist further experimental efforts towards scaling up to larger, two-dimensional quantum dot arrays. / Doctor of Philosophy / Semiconductor quantum dot systems offer a promising platform for quantum computation. And these quantum computation candidates are normally based on spin or charge properties of electrons. In these systems, we focus on quantum computation based on electron spins since these systems has good scalability, long coherence times, and rapid gate operations. And this thesis focuses on building a theoretical description of quantum dot systems and the link between theory and experiments. A key requirement for quantum computation is the ability to control individual qubits and couple them together to create entanglement. In quantum dot spin qubit systems, the exchange interaction is the primary mechanism used to accomplish these tasks. This thesis is about attaining a better understanding of exchange interactions in quantum dot spin qubit systems and how they can be manipulated by changing the configuration of the system and the number of electrons. In this thesis, we show negative exchange energy can arise in large size quantum dots. This result holds for symmetric and asymmetric shape of the large dots. And we also provide a quantitative analysis of how large quantum dots can be used to create long-distance spin-spin interactions. This capability would greatly increase the flexibility in designing quantum processors built by quantum dot spins. The interplay of these systems with different geometry can serve as a guide to assist further experiments and may hopefully be the basis to build two-dimensional quantum dot arrays.

In this dissertation, we use exact diagonalization to study a few strongly correlated systems, ranging from the Fermi-Hubbard model to the fractional quantum Hall effect (FQHE). The discussion starts with an overview of strongly correlated systems and what is meant by strongly correlated. Then, we extend cluster perturbation theory (CPT), an economic method for computing the momentum and energy resolved Green's function for Hubbard models to higher order correlation functions, specifically the spin susceptibility. We benchmark our results for the one-dimensional Fermi-Hubbard model at half-filling. In addition we study the FQHE at fillings $nu = 5/2$ for fermions and $nu = 1/2$ for bosons. For the $nu = 5/2$ system we investigate a two-body model that effectively captures the three-body model that generates the Moore-Read Pfaffian state. The Moore-Read Pfaffian wave function pairs composite fermions and is believed to cause the FQHE at $nu = 5/2$. For the $nu = 1/2$ system we estimate the entropy needed to observe Laughlin correlations with cold atoms via an ansatz partition function. We find entropies achieved with conventional cooling techniques are adequate. / Doctor of Philosophy / Strongly correlated quantum many-body physics is a rich field that hosts a variety of exotic phenomena. By quantum many-body we mean physics that is concerned with the behavior of interacting particles, such as electrons, where the quantum behavior cannot be ignored. By strongly correlated, we mean when the interactions between particles are sufficiently strong such that they cannot be treated as a small perturbation. In contrast to weakly correlated systems, strongly correlated systems are much more difficult to solve. That is because methods that reduce the many-body problem to a single independent body problem do not work well. In this dissertation we use exact diagonalization, a method to computationally solve quantum many-body systems, to study two strongly correlated systems: the Hubbard model and the fractional quantum Hall effect.The Hubbard model captures the physics of many interesting materials and is the standard toy model. Originally developed with magnetic properties in mind, it has been extended to study superconductivity, topological phases, cold atoms, and much more. The fractional quantum Hall effect is a novel phase of matter that hosts exotic excitations, some of which may have applications to quantum computing.

Various methods and approximation schemes are used to study many-electron interacting systems. Two important many-particle models, the Anderson model and the Hubbard model, and their electromagnetic properties have been investigated in many parameter regimes, and applied to physical systems. An Anderson single-impurity model Hamiltonian based calculation of the magnetic susceptibility is performed for YbN in the presence of crystal fields using an alteration of the Non-Crossing Approximation proposed by Zwicknagl et.al., incorporating parameters obtained from ab initio band structure calculations. It yields good agreement with experimental data. For the Anderson lattice model, a variational scheme which uses specific many-electron wavefunctions as basis is applied to both one- and two-dimensional systems represented by symmetric Anderson lattice Hamiltonians. Without much computational effort, the ground state energy is well approximated, especially in strong-coupling limit. Some electronic properties are examined using the variational ground state wavefunction. The one-dimensional Hubbard model has been solved exactly for small-size clusters by diagonalizing the Hamiltonian in the basis of many-electron Bloch states. The results for the energy spectrum and eigenfunctions of the ground state and low-lying excited states are presented. Also, mean field calculations of the two-dimensional single-band Hubbard model and Cu-O lattice model (three-band Hubbard model) are carried out for various physical quantities including the energy, occupation probability, staggered magnetization, momentum distribution Fermi surface and density of states, by using a projection operator formalism. To develop a systematic approach to solving many-electron problems, the many-particle partition function for the free electron gas system is explored using a cumulant expansion scheme. Starting from the ground state, the partition function can be approximated to any order in terms of excitation energy. Its application to interacting systems such as the Anderson model and the Hubbard model is briefly discussed. / Ph. D.

In der vorliegenden Arbeit wird der Einfluß der reduzierten Translationssymmetrie auf die magnetischen Eigenschaften in dünnen Filmen und an Oberflächen auf der Basis des stark korrelierten Hubbard-Modells untersucht. Zunächst wird die Möglichkeit von spontanem Ferromagnetismus im Hubbard-Modell für translationssymmetrische Systeme diskutiert.Verschiedene Näherungsmethoden zur Lösung des Vielteilchenproblems des Hubbard-Modells werden detailliert beschrieben und mit Ergeb nissen von Quanten-Monte-Carlo-Rechnungen verglichen. Die Konsistenz mit exakten Resultaten über die grobe Struktur der Ein-Teilchen-Spektraldichte im Limes starker Coulomb- Wechselwirkung zwischen den Elektronen erweist sich als essentiell wichtig für eine qualitativ korrekte Beschreibung von spontanem Ferromagnetismus. Das Temperaturverhalten in der ferromagnetischen Phase wird anhand von Magnetisierungs kurven sowie mit Hilfe des spinabhängigen Quasiteilchenspekt rums ausführlich diskutiert. Ein genaues Verständnis der Physik des Volumensystems liefert die Basis für den Übergang zu Systemen mit reduzierter Translationssymmetrie. Es wird eine Methode vorgestellt mit der sich approximative Theorien für das translationssymmetrische Hubbard-Modell auf die Behandlung von Filmsystemen verallgemeinern lassen. Die magnetischen Eigenschaften dünner Hubbard-Filme werden mit Hilfe der lagenabhängigen Magnetisierung als Funktion der Temperatur sowie der Filmdicke diskutiert. Die Abhängigkeit der Curie-Temperatur von der Filmdicke wird untersucht. Insbesondere wird auf die Frage nach der magnetischen Stabilität an der Oberfläche eingegangen. In stark korrelierten Elektronensystemen ist für endliche Temperaturen die magnetische Stabilität an der Oberfläche reduziert im Vergleich zu den inneren Lagen, obwohl auf der Basis des bekannten Stoner-Bildes für Bandmagnetismus genau der gegenteilige Trend zu erwarten wäre. Es wird gezeigt,daß sich dieses Verhalten anhand einfacher Argumente versteh en läßt. Die magnetischen Eigenschaften der Hubbard-Filme lassen sich im Detail mit Hilfe der lokalen Quasiteilchenzus tandsdichte sowie der wellenvektorabhängigen Spektraldichte analysieren. Die elektronische Struktur zeigt eine ausgeprägte Spin-, Lagen- und Temperaturabhängigkeit. In einem weiteren Teil der Arbeit wird der temperaturgetrieb ene Reorientierungsübergang der Magnetisierungsrichtung in dünnen metallischen Filmen untersucht. Dazu müssen die die Hubbard-Filme um anisotrope Beiträge der Dipol-Wechselwir kung und der Spin-Bahn-Wechsel wirkung erweitert werden. Das Wechselspiel von Dipol- und Spin-Bahn-Anisotropie führt unter gewissen Bedingungen zu einem Reorientierungsübergang als Funktion der Temperatur. Im Rahmen des hier vorgestellten Zugangs lassen sich sowohl Reorientierungsüber gänge von einer senkrechten in eine parallele Position ("Fe-artig") als auch Reorientierungsübergänge von einer parallelen in eine senkrechte Position ("Ni-artig") der Magnetisierung qualitativ korrekt beschreiben. / In this work the influence of the reduced translational symmetry on the magnetic properties of thin itinerant-electr on films and surfaces is investigated within the strongly correlated Hubbard model. Firstly, the possibility of spontaneous ferromagnetism in the Hubbard model is discussed for the case of systems with full translational symmetry. Different approximation schemes for the solution of the many -body problem of the Hubbard model are introduced and discussed in detail. It is found that it is vital for a reasonable description of spontaneous ferromagnetism to be consistent with exact results concerning the general shape of the single-electron spectral density in the limit of strong Coulomb interaction between the electrons. The temperature dependence of the ferromagnetic solutions is discussed in detail by use of the magnetization curves as well as the spin-dependent quasiparticle spectrum. For the investigation of thin films and surfaces the approximation schemes for the bulk system have to be generalized to deal with the reduced translational symmetry. The magnetic behavior of thin Hubbard films is investigated by use of the layer-dependent magnetization as a function of temperature as well as the thickness of the film. The Curie-temperature is calculated as a function of the film thickness. Further, the magnetic stability at the surface is discussed in detail. Here it is found that for strong Coulomb interaction the magnetic stability at finite temperatures is reduced at the surface compared to the inner layers. This observation clearly contradicts the well-known Stoner picture of bandmagnetism and can be explained in terms of general arguments which are based on exact results in the limit of strong Coulomb interaction. The magnetic behavior of the Hubbard films can be analyzed in detail by inspecting the local quasiparticle density of states as well as the wave vector dependent spectral density. The electronic structure is found to be strongly spin-, layer-, and temperature- dependent. The last part of this work is concerned about the temperature-driven reorientation transition in thin metallic films. For the description of the magnetic anisotropy in thin films the dipole interaction as well as the spin-orbit interaction have to be included in the model. By calculating the temperature-dependence of the magnetic anisotropy energy it is found that both types of temperature-driven reorientation transitions, from out-of-plane to in-plane ("Fe-type") and from in-plane to out-of-plane ("Ni-type") magnetization are possible within the generalized Hubbard films.

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