Strongly correlated systems on geometrically frustrated lattices can stabilize a large number of interesting phases that includes a wide array of novel Mott insulators in both bosonic and electronic systems. Charge fluctuations in a Mott insulator are suppressed due to strong mutual interaction among the particles. The presence of frustration is of particular importance as the physics it offers is often rich, unexpectedly complicated, and continues to raise many open questions. The thesis elucidates some of these issues on a kagome lattice where strong interactions among the particles in the Mott phase impose non-trivial local constraints depending on the filling fraction on the lattice. These Mott insulators, in addition to featuring unusual magnetic and/or charge ordering, can also harbor topologically ordered states of quantum matter, e.g., resonating valence bond liquids realized in certain quantum dimer models on non-bipartite lattices. The dimer models can be regarded as low-energy effective theories for different types of bosonic models in the strong-coupling limit. Exploring this connection is a central theme of this thesis with the aim of realizing novel strongly correlated ground states. Past studies of these models have revealed the existence of various ordered and disordered phases with distinct signatures. Among these low-energy phases, the presence of a stable topological liquid at a particular point, known as Rokhsar-Kivelson point, in the phase diagram is notable. The classical versions of the dimer model are also known to have garnered a vast interest in various fields ranging from problems of pure mathematical origin to ones in physical chemistry as well as statistical physics. Pioneered by Kasteleyn, several analytical works came forward to exactly calculate the partition function of the problem from which other physical observables can be derived. Classical numerical methods are extensively applied to these models to verify the analytical predictions. We introduce a new classical algorithm here to compute the correlation functions of a classical dimer model on a square (bipartite) and a triangular (non-bipartite) lattice based on a tensor network construction. The method, called tensor network renormalization group, turns out to be a powerful tool for simulating short-ranged gapped systems as inferred from our results benchmarked against the classical Monte-Carlo technique and compared with past analytical studies. One should note that the quantum dimer model at the Rokhsar-Kivelson point can also be described as an infinite temperature canonical ensemble of classical dimers because of the particular structure of the ground state which is an equal weight superposition in the configuration manifold. The geometry of the lattice plays a pivotal role in deciding the nature of the phases that arise in the dimer models. Many physical properties of the dimer liquid phase can be extracted in the simple classical setting which certainly allows for a deep understanding of the classical models to be developed. The liquid phase is gapped on non-bipartite lattices and gapless on bipartite lattices, which is reflected in the decay of correlation functions with spatial distances. In general on non-bipartite lattices, the topological nature of the dimer liquid is characterized by a Z2 topological order which survives even when the model is perturbed away from the Rokhsar-Kivelson point. Stability of this liquid phase not only depends on the lattice geometries but notably on dimer concentrations also. In this context, we focus on a particular variant of the dimer model on a triangular lattice which is known as the quantum fully packed loop model. The model is composed of nonintersecting closed loops made of dimers and governed by the same Hamiltonian as the quantum dimer model. The loop model provides an effective low-energy description of a strongly correlated bosonic system at 1/3 filling on the kagome lattice. The corresponding Bose-Hubbard Hamiltonian consists of nearest-neighbor hopping and all possible repulsive interactions within a hexagonal plaquette. Conspicuous features of the zero-temperature phase diagram for this model include (i) presence of a stable Z2 liquid even without any Rokhsar-Kivelson potential term (in distinction to the standard quantum dimer model), and (ii) an unconventional phase transition from the liquid phase to a novel crystalline phase that has nematic order (dubbed lattice nematic). For a deeper understanding of the physics, a mapping to an Ising gauge theory is presented. The gauge theoretic description provides a useful way to predict the nature of the quantum phase transition to lie in the O(3) universality class. Finally a fermionic model at the same 1/3 filling is considered in which the ground state exhibits a number of exotic local orderings resulting from the spin-charge interplay of electrons. The Hamiltonian comprises nearest-neighbor hopping, strong on-site Coulomb interaction, and repulsive interaction terms only between nearest-neighbors. In the strong correlation limit, this fermionic problem maps to a two-color fully packed loop model – a model in which the loop segments carry an additional quantum number as color on a honeycomb lattice. The effective theory is governed by coherent three-particle ring exchanges and nearest-neighbor antiferromagnetic spin exchanges. The competition between these two leads to a phase diagram composed of a novel plaquette ordered state (known as the plaquette phase) that undergoes phase transition to a new kind of charge ordered state which we call a short loop phase. From our numerical analysis, we conclude that the plaquette phase features an unusual antiferromagnetic order with gapless spin excitations while the charge-ordered state is subjugated by spin fluctuations of localized electrons arranged in small hexagonal loops on the kagome lattice.

In the present thesis the dynamics of the correlations between an open quantum system and its environment is investigated. This becomes feasible by means of a very useful representation of the total system-environment state. General conditions for separability and entanglement of the latter are derived, and investigated in the framework of an open quantum two-level system, which is coupled to a dissipative and a dephasing environment.

In this work a systematic method for determining correlated wavefunctions of extended systems in the ground state as well as in excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of finite molecules. Using localized Hartree-Fock (HF) orbitals (both occupied and virtual ones), an effective Hamiltonian which can easily be transferred from finite to infinite systems is built up. Correlation corrections to the matrix elements of the effective Hamiltonian are derived from clusters using an incremental scheme. To treat the correlation effects, multireference configuration interaction (MRCI) calculations with singly and doubly excited configurations (SD) are performed. This way one is able to generate both valence and conduction bands where all correlation effects in the excited states as well as in the ground state of the system are taken into account. An appropriate size-extensivity correction to the MRCI(SD) correlation energies is developed which takes into account the open-shell character of the excited states. This approach is applicable to a wide range of polymers and crystals. In the present work trans-polyacetylene is chosen as a test system. The corresponding band structure is obtained with the correlation of all electrons in the system being included on a very high level of sophistication. The account of correlation effects leads to substantial shifts of the "center-of-mass" positions of the bands (valence bands are shifted upwards and conduction bands downwards) and a flattening of all bands compared to the corresponding HF band structure. The method reaches the quantum-chemical level of accuracy. Further an extention of the above approach to excitons (optical excitations) in crystals is developed which allows to use standard quantum-chemical methods to describe the electron-hole pairs and to finally obtain excitonic bands.

In dieser Arbeit werden quantenkritische Phänomene der ferromagnetisch stark korrelierten Schwere-Fermionen-Systeme YbRh2Si2, YbNi4P2 und CeFePO untersucht. Hierzu sind Messungen des elektrischen Widerstands und der AC-Suszeptibilität durchgeführt worden. Das System YbRh2Si2 besitzt einen antiferromagnetischen Phasenübergang bei TN = 0.07 K. Die Verletzung des Wiedemann-Franz-Gesetzes an seinem Magnetfeld-induzierten quantenkritischen Punkt kann indirekt durch neue Widerstandsmessungen bestätigt werden. Mit den Substitutionen Yb(Rh1-xCox)2Si2, Yb(Rh1-yIry)2Si2 und Yb1-zLazRh2Si2 kann die Übergangstemperatur erhöht oder erniedrigt werden. Dadurch lässt sich sowohl ein weiterer quantenkritischer Punkt erreichen als auch das Verhältnis zwischen ferromagnetischen und antiferromagnetischen Korrelationen einstellen. Das durch chemische Substitution erzeugte magnetische Phasendiagramm wird detailliert untersucht. Es wird gezeigt, dass die zunehmenden ferromagnetischen Fluktuationen mit steigender Cobalt-Konzentration zu einem ferromagnetischen Phasenübergang bei x = 0.27 führen. Die magnetischen Momente ordnen entlang der magnetisch harten c-Richtung. Das neue Schwere-Fermionen-System YbNi4P2 besitzt einen, im Rahmen dieser Arbeit entdeckten, ferromagnetischen Phasenübergang bei der erstaunlich niedrigen Curie-Temperatur TC = 0.17 K. Es werden weiterführende Messungen an Einkristallen durchgeführt, die zeigen, dass die Momente senkrecht zur magnetisch weichen c-Richtung ordnen. Erste Hinweise auf einen Magnetfeld-induzierten ferromagnetischen quantenkritischen Punkt werden gefunden. Das Schwere-Fermionen-System CeFePO befindet sich in der Nähe einer ferromagnetischen Instabilität, die durch Arsen-Substitution auf dem Phosphor-Platz erreicht werden kann. Bisher ging man davon aus, dass CeFePO selbst paramagnetisch ist. In dieser Arbeit wird eine Anomalie bei T ~ 0.7 K in kürzlich hergestellten Proben als kurzreichweitige Ordnung identifiziert. Es kann gezeigt werden, dass es sich damit um eine neuartige Art und Weise handelt, wie ein ferromagnetischer quantenkritischer Punkt umgangen wird.

This thesis deals with data-driven stochastic models of daily temperature time series recorded at weather stations. These univariate time series are long-range correlated, i.e. their autocorrelation functions possess a power-law decay. In addition, their marginal distributions violate Gaussianity and their response functions are nonlinear, calling for nonlinear models. We present two methods for inferring nonlinear long-range correlated stochastic models of single-trajectory data and use them to reconstruct models of daily mean temperature data recorded at Potsdam Telegrafenberg, Germany. The first method employs fractional filtering using the estimated Hurst exponent of the time series. We render the time series short-range correlated with the first-order difference approximation of the Grünwald-Letnikov fractional derivative, the inverse of the fractional integration operation used in ARFIMA processes. Subsequently, we reconstruct a Markovian model of the fractionally differenced time series. The second inference method is ‘fractional Onsager-Machlup optimization’ (fOMo), a maximum likelihood framework apt to infer nonlinear force and diffusion terms of overdamped stochastic differential equations driven by arbitrarily correlated Gaussian noise, in particular fractional Gaussian noise. The optimization corresponds to the minimization of a stochastic action as studied in statistical field theory. The optimal drift and diffusion terms then render a given time series the most probable path of the model. Both inference methods show excellent results for temperature time series. They are applicable to other stationary, monofractal time series and thus may prove beneficial in biophysics, e.g. active matter dynamics and anomalous diffusion, neurophysics and finance. Finally, we employ stochastic temperature models reconstructed via the fractional filtering method for predictions. A forecast of the first frost date at Potsdam Telegrafenberg using the mean first-passage time of model trajectories and the zero degree temperature line shows small predictive power. The second application extends the stochastic temperature model to include an external forcing by a meteorological index time series that is associated to long-lived circulation patterns in the atmosphere. A causal analysis of Arctic Oscillation (AO) and North-Atlantic Oscillation indices and European extreme temperatures reveals the largest influence of the AO index on daily extreme winter temperatures in southern Scandinavia. We therefore reconstruct a nonlinear long-range correlated stochastic model of daily maximum and minimum winter temperatures recorded at Visby Flygplats, Sweden, with external driving by the AO index. Binary temperature forecasts show predictive power for up to 35 (30) days lead time for daily maximum (minimum) temperatures. An AR(1) model possesses predictive power for only 10 (5) days lead time for daily maximum (minimum) temperature, proving the potential of nonlinear long-range correlated models for predictions.:1 Introduction 1.1 Long-Range Correlations in Geophysical Time Series 1.2 Stochastic Modeling of Geophysical Time Series 1.3 Structure of the Thesis 2 Preliminaries 2.1 Time Series and Stochastic Processes 2.1.1 Stochastic Processes 2.1.2 Basic Concepts of Time Series Analysis 2.1.3 Classification of Stochastic Processes 2.1.4 Inference of Stochastic Processes 2.2 Markov Processes 2.2.1 Fokker-Planck Equation 2.2.2 Langevin Equation 2.2.3 Stochastic Integration 2.2.4 Correspondence of Langevin Equation and Fokker-Planck Equation 2.2.5 Numerical Solution of Langevin Equation 2.2.6 Path Integral Formulation 2.2.7 Discrete-Time Processes 2.3 Long-Range Correlated Processes 2.3.1 Self-Similarity and Long-Range Correlations 2.3.2 Fractional Calculus 2.3.3 Fractional Brownian Motion and Fractional Gaussian Noise 2.3.4 Stochastic Differential Equations driven by fGn 2.3.5 Numerical Solution of SDE driven by fGn 2.3.6 ARFIMA Processes 2.4 Estimation of the Hurst parameter 2.4.1 Estimation Methods 2.4.2 Detrended Fluctuation Analysis 2.5 Discussion of Previous Approaches to Modeling LRC Data 2.5.1 Generalized Langevin Equation 2.5.2 Modified Discrete Langevin Equation 2.5.3 Atmospheric Response Functions 3 Inference via Fractional Differencing 3.1 Surface Temperature Time Series 3.2 Fractional Differencing of Time Series 3.2.1 Removing Long-Range Correlations 3.2.2 Memory Selection 3.2.3 Testing for Markovianity 3.3 Finite-Time Kramers-Moyal Analysis 3.3.1 Kernel-Based Regression of Kramers-Moyal Moments 3.3.2 The Adjoint Fokker-Planck Equation 3.3.3 Numerical Procedure 3.3.4 Inferred Drift and Diffusion Terms 3.3.5 Model Data Generation 3.3.6 Results for Temperature Anomalies 3.4 Discrete-Time Langevin Equation 3.4.1 Estimation of Force and Diffusion Terms 3.4.2 Model Data Generation 3.4.3 Nonlinear Toy Model 3.4.4 Application to Temperature Data 3.4.5 Results for Temperature Anomalies 3.5 Discussion 4 Inference via Fractional Onsager-Machlup Optimization 4.1 Derivation of the Maximum Likelihood Estimator 4.2 Analytical Approaches 4.2.1 Force Estimation for Fixed Diffusion 4.2.2 Diffusion Estimation for Fixed Drift 4.2.3 Fractional Ornstein-Uhlenbeck Process 4.2.4 Superposition of Noise Processes 4.3 Numerical Procedure 4.4 Toy Model with Double-Well Potential 4.4.1 Comparison with Markovian Estimate 4.4.2 Finite-Size Error Scaling 4.5 Application to Temperature Data 4.5.1 Consistency of Inferred Drift and Diffusion 4.5.2 Comparison of Synthetic Data and Temperature 4.5.3 Residual Noise 4.6 Discussion 5 Predictions with Long-Range Correlated Models 5.1 First Frost Date 5.1.1 Forecast Ensemble and Forecast Error 5.1.2 Numerical Details 5.1.3 Results 5.2 Causal Analysis of Meteorological Indices and European Extreme Temperatures 5.2.1 Measures for Causal Influence 5.2.2 Causal Analysis Results 5.2.3 Causal Analysis for Visby Flygplats, Sweden 5.3 Forecasting Winter Temperature Extremes at Visby Flygplats, Sweden 5.3.1 Model Inference and Forecast 5.3.2 Root-Mean-Square Error Analysis 5.3.3 Binary Forecasts of Temperature Extremes 5.4 Discussion 6 Conclusion and Outlook 6.1 Inference of Nonlinear LRC Models 6.2 Predictions with LRC models 6.3 Further Research Directions 6.3.1 Method Extensions 6.3.2 Meteorological Applications 6.3.3 Data Interpolation 6.3.4 Anomalous Diffusion and Active Matter Dynamics Bibliography / Diese Arbeit befasst sich mit datengetriebenen stochastischen Modellen von Tagestemperatur-Zeitreihen, die von Wetterstationen aufgezeichnet wurden. Diese univariaten Zeitreihen sind langreichweitig korreliert, d.h. ihre Autokorrelationsfunktionen fallen gemäß eines Potenzgesetzes ab. Darüber hinaus sind ihre Randverteilungen nicht-Gaußsch und ihre Antwortfunktionen nichtlinear, was nichtlineare Modelle erforderlich macht. Wir stellen zwei Methoden zur Rekonstruktion nichtlinearer, langreichweitig korrelierter stochastischer Modelle von Einzeltrajektorien vor und verwenden sie zur Rekonstruktion von Modellen aus Tagesmitteltemperaturdaten, die an der Wetterstation Potsdam Telegrafenberg, Deutschland, aufgezeichnet wurden. Die erste Methode verwendet eine fraktionale Filterung unter Verwendung des geschätzten Hurst-Exponenten der Zeitreihe. Dabei werden die langreichweitigen Korrelationen der Zeitreihe mit der Differenzenapproximation erster Ordnung der fraktionalen Grünwald-Letnikov-Ableitung, der inversen Operation der in ARFIMA-Prozessen verwendeten fraktionalen Integration, entfert. Anschließend rekonstruieren wir ein Markov-Modell der fraktional differenzierten, nun kurzreichweitig korrelierten Zeitreihe. Die zweite Inferenzmethode ist die ‘fractional Onsager-Machlup optimization’ (fOMo), ein Maximum-Likelihood-Schätzer, der nichtlineare Kraft- und Diffusionsterme von überdämpften stochastischen Differentialgleichungen rekonstruiert, die von beliebig korreliertem Gaußschen Rauschen, insbesondere fraktionalem Gaußschen Rauschen, angetrieben werden. Die Optimierung entspricht der Minimierung einer stochastischen Wirkung, wie sie in der statistischen Feldtheorie untersucht wird. Die optimalen Drift- und Diffusionsterme machen die gegebene Zeitreihe dann zum wahrscheinlichsten Pfad des Modells. Beide Inferenzmethoden zeigen exzellente Ergebnisse für Temperaturzeitreihen. Sie sind auf weitere stationäre, monofraktale Zeitreihen anwendbar und können daher in der Biophysik, z. B. der Dynamik aktiver Materie und anomaler Diffusion, in der Neurophysik und im Finanzwesen nützlich sein. Schließlich verwenden wir stochastische Temperatur-Modelle, die mit Hilfe der Methode der fraktionalen Filterung rekonstruiert wurden, für Vorhersagen. Eine Vorhersage des ersten Frosttages im Herbst mit Temperaturdaten der Wetterstation Potsdam Telegrafenberg unter Verwendung der mittleren Erstauftreffszeit von Modelltrajektorien und der Null-Grad-Temperaturlinie zeigt nur geringe Vorhersagekraft. Die zweite Anwendung erweitert das stochastische Temperaturmodell um einen zusätzlichen Antrieb durch eine meteorologische Indexzeitreihe, welche langlebige Zirkulationsmuster in der Atmosphäre charakterisiert. Eine Kausalsanalyse des Einflusses der Indizes der Arktischen Oszillation und der Nordatlantischen Oszillation auf Extremtemperaturen in Europa zeigt den größten Einfluss des Arktischen-Oszillations-Index auf die täglichen Maximal- und Minimaltemperaturen im Winter in Südskandinavien. Darauf aufbauend rekonstruieren wir ein nichtlineares, langreichweitig korreliertes stochastisches Modell der Tagesmaximal- und -minimaltemperaturen im Winter der Wetterstation Visby Flygplats in Schweden mit zusätzlichem Antrieb durch den Arktischen Oszillationsindex. Binäre Vorhersagen des Modells besitzen einen Vorhersagehorizont von bis zu 35 (30) Tagen für Tages-Maximal-(Minimal-)Temperaturen. Binäre Vorhersagen mithilfe eines AR(1)-Modells besitzen einen Vorhersagehorizont von nur 10 (5) Tagen für tägliche Maximal-(Minimal-)Temperaturen. Dies beweist das Potenzial nichtlinearer, langreichweitig korrelierter Modelle für Vorhersagen.:1 Introduction 1.1 Long-Range Correlations in Geophysical Time Series 1.2 Stochastic Modeling of Geophysical Time Series 1.3 Structure of the Thesis 2 Preliminaries 2.1 Time Series and Stochastic Processes 2.1.1 Stochastic Processes 2.1.2 Basic Concepts of Time Series Analysis 2.1.3 Classification of Stochastic Processes 2.1.4 Inference of Stochastic Processes 2.2 Markov Processes 2.2.1 Fokker-Planck Equation 2.2.2 Langevin Equation 2.2.3 Stochastic Integration 2.2.4 Correspondence of Langevin Equation and Fokker-Planck Equation 2.2.5 Numerical Solution of Langevin Equation 2.2.6 Path Integral Formulation 2.2.7 Discrete-Time Processes 2.3 Long-Range Correlated Processes 2.3.1 Self-Similarity and Long-Range Correlations 2.3.2 Fractional Calculus 2.3.3 Fractional Brownian Motion and Fractional Gaussian Noise 2.3.4 Stochastic Differential Equations driven by fGn 2.3.5 Numerical Solution of SDE driven by fGn 2.3.6 ARFIMA Processes 2.4 Estimation of the Hurst parameter 2.4.1 Estimation Methods 2.4.2 Detrended Fluctuation Analysis 2.5 Discussion of Previous Approaches to Modeling LRC Data 2.5.1 Generalized Langevin Equation 2.5.2 Modified Discrete Langevin Equation 2.5.3 Atmospheric Response Functions 3 Inference via Fractional Differencing 3.1 Surface Temperature Time Series 3.2 Fractional Differencing of Time Series 3.2.1 Removing Long-Range Correlations 3.2.2 Memory Selection 3.2.3 Testing for Markovianity 3.3 Finite-Time Kramers-Moyal Analysis 3.3.1 Kernel-Based Regression of Kramers-Moyal Moments 3.3.2 The Adjoint Fokker-Planck Equation 3.3.3 Numerical Procedure 3.3.4 Inferred Drift and Diffusion Terms 3.3.5 Model Data Generation 3.3.6 Results for Temperature Anomalies 3.4 Discrete-Time Langevin Equation 3.4.1 Estimation of Force and Diffusion Terms 3.4.2 Model Data Generation 3.4.3 Nonlinear Toy Model 3.4.4 Application to Temperature Data 3.4.5 Results for Temperature Anomalies 3.5 Discussion 4 Inference via Fractional Onsager-Machlup Optimization 4.1 Derivation of the Maximum Likelihood Estimator 4.2 Analytical Approaches 4.2.1 Force Estimation for Fixed Diffusion 4.2.2 Diffusion Estimation for Fixed Drift 4.2.3 Fractional Ornstein-Uhlenbeck Process 4.2.4 Superposition of Noise Processes 4.3 Numerical Procedure 4.4 Toy Model with Double-Well Potential 4.4.1 Comparison with Markovian Estimate 4.4.2 Finite-Size Error Scaling 4.5 Application to Temperature Data 4.5.1 Consistency of Inferred Drift and Diffusion 4.5.2 Comparison of Synthetic Data and Temperature 4.5.3 Residual Noise 4.6 Discussion 5 Predictions with Long-Range Correlated Models 5.1 First Frost Date 5.1.1 Forecast Ensemble and Forecast Error 5.1.2 Numerical Details 5.1.3 Results 5.2 Causal Analysis of Meteorological Indices and European Extreme Temperatures 5.2.1 Measures for Causal Influence 5.2.2 Causal Analysis Results 5.2.3 Causal Analysis for Visby Flygplats, Sweden 5.3 Forecasting Winter Temperature Extremes at Visby Flygplats, Sweden 5.3.1 Model Inference and Forecast 5.3.2 Root-Mean-Square Error Analysis 5.3.3 Binary Forecasts of Temperature Extremes 5.4 Discussion 6 Conclusion and Outlook 6.1 Inference of Nonlinear LRC Models 6.2 Predictions with LRC models 6.3 Further Research Directions 6.3.1 Method Extensions 6.3.2 Meteorological Applications 6.3.3 Data Interpolation 6.3.4 Anomalous Diffusion and Active Matter Dynamics Bibliography

Der erste Teil dieser Arbeit ist dem Kondogittermodell gewidmet. Für ein Elektron, das in einen ferromagnetisch gesättigten Hintergrund aus lokalen Spinmomenten eingebracht wird (ferromagnetisches Polaron), wird die stationäre Schrödingergleichung gelöst und das vollständige Eigenwertspektrum im endlichen und unendlichen Gitter abgeleitet. Danach wird die zeitabhängige Schrödingergleichung für beliebige Anfangsbedingungen gelöst und eine detaillierte Analyse des Down-Elektron-Zerfalls vorgenommen. Für endliche Bandfüllungen wird im Anschluss das magnetische Grundzustandsphasendiagramm mit Hilfe einer Molekularfeldtheorie bestimmt. Der Einfluss von Verdünnung/Unordnung im lokalen Momentensystem auf die auftretenden Phasen wird analysiert. Im zweiten Teil der Arbeit wird das Hubbardmodell untersucht. Für dieses wird mit Hilfe einer modifizierten Störungstheorie (englisch: modified perturbation theory, MPT) eine wellenzahlabhängige (nicht-lokale) Selbstenergie abgeleitet, die sowohl für schwache als auch für starke Coulombwechselwirkungen gute Ergebnisse liefert. Mit dieser werden dann Spektraldichten und Quasiteilchenzustandsdichten berechnet, wobei insbesondere die nicht-lokalen Korrelationseffekte im Fokus stehen. Daneben werden Ergebnisse für die optische Leitfähigkeit, die in einer renormierten diagrammatischen Ein-Schleifen-Näherung berechnet wurden, besprochen. Es wird dann gezeigt, dass nur unter Beachtung der nicht-lokalen Korrelationseffekte ein ferromagnetisches Phasendiagramm konstruiert werden kann, das in Einklang mit dem Mermin-Wagner-Theorem steht. / The first part of this work deals with the Kondo-lattice model. The stationary Schrödinger equation is solved for the case of one electron in a ferromagnetically saturated local moment system (the magnetic polaron). The complete eigensystem is derived for the finite and infinite lattice. The time-dependent Schrödinger equation is then solved for arbitrary initial conditions and a detailed analysis of the down-electron decay dynamics is given. For finite band occupations the magnetic ground-state phase diagram is constructed within a mean-field theory. The effect of disorder/dilution in the local moment system on the phase diagram is discussed. The second part concentrates on the investigation of the Hubbard model. A nonlocal self-energy is derived within a modified perturbation theory that interpolates between weak and strong Coulomb repulsion. Results for the spectral density and quasiparticle density of states are shown with special attention to the effects of nonlocal correlations. Results for the optical conductivity within a renormalized one-loop approximation are also discussed. The main result of this section is the importance of nonlocal correlations for the fulfillment of the Mermin-Wagner theorem. A phase diagram that shows regions of ferromagnetic order is calculated for the simple cubic lattice.

In the first two chapters we presented the basics of density functional theory and semiempirical LSD+U approximation, which was implemented in the full-potential local-orbital (FPLO) minimal-basis calculation scheme. In the third chapter we tested the implemented version of LSDA+U on 3d transitional metal monoxides. Essential improvement of the spectroscopic properties was obtained. A simple model describing the value and direction of the magnetic moment of a transition metal ion was presented. The model visualizes the interplay of the spin-orbit coupling and crystal field splitting. In the fourth chapter we calculated the electronic spectrum of the single Zn impurity in CuO2 plane considered as a vacancy in Cu 3d states. The analytic solution for the states of different symmetry was obtained. Depending on the strength of perturbation induced by the impurity on the neighboring Cu ions, the states are either resonant or localized. The critical values of the perturbation were computed. In the fifth chapter we presented the calculations for three novel vanadates: MgVO3, Sb2O2VO3 and VOMoO4. The tight-binding parameters and the exchange integrals were computed. The magnesium and antimony vanadates appeared to be spin-½ one-dimensional systems, the latter having much stronger one-dimensional character and being probably the best realization of inorganic spin-Peierls system. The molybdenum vanadate was found to be two-dimensional spin-½ system. The Mo 4d orbitals play an important role in the electronic transfer.

Im Fokus dieser Diplomarbeit steht ein korreliertes Anderson Modell. Unser Modell beschreibt kurzreichweitige Einzelplatzpotentiale, wobei negative Korrelationen zugelassen werden. Für dieses korrelierte Modell wird mittels der fraktionalen Momentenmethode im Falle genügend großer Unordnung exponentieller Abfall der Greenschen Funktion bewiesen. Anschließend wird daraus für den nicht korrelierten Spezialfall Anderson Lokalisierung bewiesen. / This thesis (diploma) is devoted to a correlated Anderson model. Our model describes short range single site potentials, whereby negative correlations become certified. For this correlated model exponential decay of the Greens' function is proven in the case sufficient large disorder according to the fractional moment method. Subsequently, we prove Anderson localization for the not correlated special case.

Gegenstand dieser Arbeit ist die Untersuchung von statistischen Eigenschaften der ungeordneten Metallen im Rahmen des Anderson-Modells der Lokalisierung. Betrachtet wird ein Elektron auf einem Gitter mit "Nächste-Nachbarn-Hüpfen" und zufälligen potentiellen Gitterplatzenergien. Wegen der Zufälligkeit zeigen die Elektroneigenschaften, zum Beispiel die Eigenenergien und -zustände, irreguläre Fluktuationen, deren Statistik von der Amplitude der Potentialenergie abhängt. Mit steigender Amplitude wird das Elektron immer mehr lokalisiert, was schliesslich zum Metall-Isolator-Übergang führt. In dieser Arbeit wird die Statistik insbesondere im metallischen Bereich untersucht, und dadurch der Einfluss der Lokalisierung an den Eigenschaften des Systems betrachtet. Zuerst wird die Statistik der Matrixelemente des Dipoloperators untersucht. Die numerischen Ergebnisse für das Anderson-Modell werden mit Vorhersagen der semiklassischen Näherung verglichen. Dann wird der spektrale Strukturfaktor betrachtet, der als Fourier-Transformation der zwei-Punkt Zustandsdichtekorrelationsfunktion definiert wird. Dabei werden besonders die nichtuniversellen Abweichungen von den Vorhersagen der Zufallsmatrixtheorie untersucht. Die Abweichungen werden numerisch ermittelt, und danach mit den analytischen Vorhersagen verglichen. Die Statistik der Wellenfunktionen zeigt ebenfalls Abweichungen von der Zufallsmatrixtheorie. Die Abweichungen sind am größten für Statistik der großen Wellenfunktionsamplituden, die sogenannte seltene Ereignisse darstellen. Die analytischen Vorhersagen für diese Statistik sind teilweise widersprüchlich, und deshalb ist es interessant, sie auch numerisch zu untersuchen.

In the last decade, a large number of studies have been devoted to the peculiarities of correlated physics found in the quasi-two-dimensional square lattice iridium oxides. It was shown that this 5d family of transition metal oxides has strong structural and electronic similarities to the famous 3d family of copper oxides. Moreover, a delicate interplay of on-site spin-orbit coupling, Coulomb repulsion and crystalline electric field interactions is expected to drive various exotic quantum states. Many theoretical proposals were made in the last decade including the prediction of possible superconductivity in square-lattice iridates emerging as a sister system to high-Tc cuprates, which however met only limited experimental confirmation. One can, therefore, raise a general question: To what extent is the low-energy physics of the quasi-two-dimensional square-lattice iridium oxides different from other transition metal oxides including cuprates? In this thesis we investigate some of the effects which are usually neglected in studies on iridates, focusing on quasi-two-dimensional square-lattice iridates such as Sr2IrO4 or Ba2IrO4. In particular, we discuss the role of the electron-phonon coupling in the form of Jahn-Teller interaction, electron-hole asymmetry introduced by the strong correlations and some effects of coupling scheme chosen to calculate multiplet structure for materials with strong on-site spin-orbit coupling. Thus, firstly, we study the role of phonons, which is almost always neglected in Sr2IrO4, and discuss the manifestation of Jahn-Teller effect in the recent data obtained on Sr2IrO4 with the help of resonant inelastic x-ray scattering. When strong spin-orbit coupling removes orbital degeneracy, it would at the same time appear to render the Jahn-Teller mechanism ineffective. We show that, while the Jahn-Teller effect does indeed not affect the antiferromagnetically ordered ground state, it leads to distinctive signatures in the spin-orbit exciton. Second, we focus on charge excitations and determine the motion of a charge (hole or electron) added to the Mott insulating, antiferromagnetic ground-state of square-lattice iridates. We show that correlation effects, calculated within the self-consistent Born approximation, render the hole and electron case very different. An added electron forms a spin-polaron, which closely resembles the well-known cuprates, but the situation of a removed electron is far more complex. Many-body configurations form that can be either singlets and triplets, which strongly affects the hole motion. This not only has important ramifications for the interpretation of angle-resolved photoemission spectroscopy and inverse photoemission spectroscopy experiments of square lattice iridates, but also demonstrates that the correlation physics in electron- and hole-doped iridates is fundamentally different. We then discuss the application of this model to the calculation of scanning tunneling spectroscopy data. We show that using scanning tunneling spectroscopy one can directly probe the quasiparticle excitations in Sr2IrO4: ladder spectrum on the positive bias side and multiplet structure of the polaron on the negative bias side. We discuss in detail the ladder spectrum and show its relevance for Sr2IrO4 which is in general described by more complicated extended t-J -like model. Theoretical calculation reveals that on the negative bias side the internal degree of freedom of the charge excitation introduces strong dispersive hopping channels encaving ladder-like features. Finally, we discuss how the choice of the coupling scheme to calculate multiplet structure can affect the theoretical calculation of angle-resolved photoemission spectroscopy and scanning tunnelling spectroscopy spectral functions.