Mon travail de thèse est consacré à l’étude de quelques aspects de la physique quantique des systèmes quantiques à N corps en interaction. Il est orienté vers l’étude des chaînes de spins quantiques. Je me suis intéressé à plusieurs questions relatives aux chaînes de spins quantiques, du point de vue numérique et analytique à la fois. J'aborde en particulier les questions relatives à la structure des fonctions d'onde, la forme de la densité d'états et les propriétés spectrales des Hamiltoniens de chaînes de spins. Dans un premier temps, je présenterais très rapidement les techniques numériques de base pour le calcul des vecteurs et valeurs propres des Hamiltonien de chaînes de spins. Les densités d’états des modèles quantiques constituent des quantités importantes et très simples qui permettent de caractériser les propriétés spectrales des systèmes avec un grand nombre de degrés de liberté. Alors que dans la limite thermodynamique, les densités d'états de la plupart des modèles intégrables sont bien décrites par une loi gaussienne, dans certaines limites de couplage de la chaîne de spins au champ magnétique et pour un nombre de spins N fini sur la chaîne, on observe l’apparition de pics dans la densité d’états. Je montrerais que la connaissance des deux premiers moments du Hamiltonien dans le sous-espace dégénéré associé à chaque pics donne une bonne approximation de la densité d’états. Dans un deuxième temps je m'intéresserais aux propriétés spectrales des Hamiltoniens de chaînes de spins quantiques. L’un des principal résultats sur la statistique spectrale des systèmes quantiques concerne le comportement universel des fluctuations des mesures telles que l’espacement entre valeurs propres consécutives. Ces fluctuations sont bien décrites par la théorie des matrices aléatoires mais la comparaison avec les prédictions de cette théorie nécessite généralement une opération sur le spectre du Hamiltonien appelée unfolding. Dans les problèmes quantiques de N corps, la taille de l’espace de Hilbert croît généralement exponentiellement avec le nombre de particules, entraînant un manque de données pour pouvoir faire une statistique. Ces limitations ont amené l’introduction d’une nouvelle mesure se passant de la procédure d’unfolding basée sur le rapport d’espacements successifs plutôt que les espacements. En suivant l’idée du “surmise” de Wigner pour le calcul de la distribution de l’espacement, je montre comment calculer une approximation de la distribution du rapport d’espacements dans les trois ensembles gaussiens invariants en faisant le calcul pour des matrices 3x3. Les résultats obtenus pour les différents ensembles de matrices aléatoires se sont révélés être en excellent accord avec les résultats numériques. Enfin je m’intéresserais à la structure des fonctions d’ondes fondamentales des modèles de chaînes de spins quantiques. Les fonctions d’onde constituent, avec le spectre en énergie, les objets fondamentaux des systèmes quantiques : leur structure est assez compliquée et n’est pas très bien comprise pour la plupart des systèmes à N corps. En raison de la croissance exponentielle de la taille de l’espace de Hilbert avec le nombre de particules, l’étude des vecteurs propres est une tâche très difficile, non seulement du point de vue analytique mais aussi du point de vue numérique. Je démontrerais en particulier que l’état fondamental de tous les modèles que nous avons étudiés est multifractal avec en général une dimension fractale non triviale. / My thesis is devoted to the study of some aspects of many body quantum interacting systems. In particular we focus on quantum spin chains. I have studied several aspects of quantum spin chains, from both numerical and analytical perspectives. I addressed especially questions related to the structure of eigenfunctions, the level densities and the spectral properties of spin chain Hamiltonians. In this thesis, I first present the basic numerical techniques used for the computation of eigenvalues and eigenvectors of spin chain Hamiltonians. Level densities of quantum models are important and simple quantities that allow to characterize spectral properties of systems with large number of degrees of freedom. It is well known that the level densities of most integrable models tend to the Gaussian in the thermodynamic limit. However, it appears that in certain limits of coupling of the spin chain to the magnetic field and for finite number of spins on the chain, one observes peaks in the level density. I will show that the knowledge of the first two moments of the Hamiltonian in the degenerate subspace associated with each peak give a good approximation to the level density. Next, I study the statistical properties of the eigenvalues of spin chain Hamiltonians. One of the main achievements in the study of the spectral statistics of quantum complex systems concerns the universal behaviour of the fluctuation of measure such as the distribution of spacing between two consecutive eigenvalues. These fluctuations are very well described by the theory of random matrices but the comparison with the theoretical prediction generally requires a transformation of the spectrum of the Hamiltonian called the unfolding procedure. For many-body quantum systems, the size of the Hilbert space generally grows exponentially with the number of particles leading to a lack of data to make a proper statistical study. These constraints have led to the introduction of a new measure free of the unfolding procedure and based on the ratio of consecutive level spacings rather than the spacings themselves. This measure is independant of the local level density. By following the Wigner surmise for the computation of the level spacing distribution, I obtained approximation for the distribution of the ratio of consecutive level spacings by analyzing random 3x3 matrices for the three canonical ensembles. The prediction are compared with numerical results showing excellent agreement. Finally, I investigate eigenfunction statistics of some canonical spin-chain Hamiltonians. Eigenfunctions together with the energy spectrum are the fundamental objects of quantum systems: their structure is quite complicated and not well understood. Due to the exponential growth of the size of the Hilbert space, the study of eigenfunctions is a very difficult task from both analytical and numerical points of view. I demonstrate that the groundstate eigenfunctions of all canonical models of spin chain are multifractal, by computing numerically the Rényi entropy and extrapolating it to obtain the multifractal dimensions.

Die maximal supersymmetrische Yang-Mills-Theorie im vierdimensionalen Minkowski-Raum ist ein außergewöhnliches Modell der mathematischen Physik. Dies gilt vor allem im planaren Limes, in dem die Theorie integrabel zu sein scheint. So sind etwa ihre Streuamplituden auf Baumgraphenniveau Invarianten einer Yangschen Algebra, die die superkonforme Algebra psu(2,2|4) beinhaltet. Diese unendlichdimmensionale Symmetrie ist ein Kennzeichen für Integrabilität. In dieser Dissertation untersuchen wir Verbindungen zwischen solchen Amplituden und integrablen Modellen, um Grundlagen für eine effiziente, auf der Integrabilität basierende Berechnung von Amplituden zu legen. Dazu charakterisieren wir Yangsche Invarianten innerhalb der Quanten-Inverse-Streumethode, die Werkzeuge zur Behandlung integrabler Spinketten bereitstellt. In diesem Rahmen entwickeln wir Methoden zur Konstruktion Yangscher Invarianten. Wir zeigen, dass der algebraische Bethe-Ansatz für die Erzeugung von Yangschen Invarianten für u(2) anwendbar ist. Die zugehörigen Bethe-Gleichungen lassen sich leicht lösen. Unser Zugang erlaubt es zudem diese Invarianten als Zustandssummen von Vertexmodellen zu interpretieren. Außerdem führen wir ein unitäres Graßmannsches Matrixmodell zur Berechnung Yangscher Invarianten mit Oszillatordarstellungen von u(p,q|m) ein. In einem Spezialfall reduziert es sich zu dem Brezin-Gross-Witten-Model. Wir wenden eine auf Bargmann zurückgehende Integraltransformation auf unser Matrixmodell an, welche die Oszillatoren in Spinor-Helizitäts-artige Variablen überführt. Dadurch gelangen wir zu einer Weiterentwicklung der Graßmann-Integralformulierung bestimmter Amplituden. Die maßgeblichen Unterschiede sind, dass wir in der Minkowski-Signatur arbeiten und die Integrationskontur auf die unitäre Gruppenmannigfaltigkeit festgelegt ist. Wir vergleichen durch unser Integral gegebene Yangsche Invarianten mit Amplituden und kürzlich eingeführten Deformationen derselben. / The maximally supersymmetric Yang-Mills theory in four-dimensional Minkowski space is an exceptional model of mathematical physics. Even more so in the planar limit, where the theory is believed to be integrable. In particular, the tree-level scattering amplitudes were shown to be invariant under the Yangian of the superconformal algebra psu(2,2|4). This infinite-dimensional symmetry is a hallmark of integrability. In this dissertation we explore connections between these amplitudes and integrable models. Our aim is to lay foundations for an efficient integrability-based computation of amplitudes. To this end, we characterize Yangian invariants within the quantum inverse scattering method, which is an extensive toolbox for integrable spin chains. Making use of this setup, we develop methods for the construction of Yangian invariants. We show that the algebraic Bethe ansatz can be specialized to yield Yangian invariants for u(2). Our approach also allows to interpret these Yangian invariants as partition functions of vertex models. What is more, we establish a unitary Graßmannian matrix model for the construction of u(p,q|m) Yangian invariants with oscillator representations. In a special case our formula reduces to the Brezin-Gross-Witten model. We apply an integral transformation due to Bargmann to our unitary Graßmannian matrix model, which turns the oscillators into spinor helicity-like variables. Thereby we are led to a refined version of the Graßmannian integral formula for certain amplitudes. The most decisive differences are that we work in Minkowski signature and that the integration contour is fixed to be a unitary group manifold. We compare Yangian invariants defined by our integral to amplitudes and recently introduced deformations thereof.

Diese Arbeit untersucht die N = 4 super-Yang-Mills-Theorie bei schwacher Kopplung, mit dem Ziel eines tieferen Verständnisses von Größen der Theorie als Zustände des integrablen Modells dass der planaren Theorie zu Grunde liegt. Wir leiten On-Shell-Diagramme für Formfaktoren des chiralen Energie-Impuls-Tensor-Multipletts aus der BCFW-Rekursion her, und untersuchen deren Eigenschaften. Dies erlaubt die Herleitung eines Graßmannschen Integrals. Für NMHV-Formfaktoren bestimmen wir die Integrationskontur. Dies erlaubt es das Integral mit einer Twistor-String-Formulierung in Beziehung zu setzen. Mit Hilfe dieser Methoden zeigen wir dass Formfaktoren des chiralen Energie-Impuls-Tensor-Multipletts und On-Shell-Funktionen mit Einfügungen beliebiger Operatoren Eigenzustände integrabler Transfermatrizen sind. Diese Identitäten verallgemeinern die Yangsche Invarianz der On-Shell-Funktionen von Amplituden. Wir zeigen weiterhin dass ein Teil der Yangschen Symmetrien erhalten bleibt. Wir erweitern unsere Untersuchung auf nichtplanare On-Shell-Funktionen und zeigen dass sie ebenfalls solche Symmetrien besitzen. Weitere Identitäten mit Transfermatrizen werden hergeleitet, und zeigen insbesondere dass Diagramme auf Zylindern als Intertwiner fungieren. Als Schritt hin zur Berechnung der Eigenzustände des integrablen Modells zu höheren Schleifenordnungen untersuchen wir Einspuroperatoren. Hier erlaubt die Quantum Spectral Curve die nichtperturbative Berechnung ihres Spektrums, liefert jedoch keine Information zu den Zustände. Die QSC kann als Q-System verstanden werden, welches durch Baxter Q-Operatoren formulierbar sein sollte. Um darauf hinzuarbeiten untersuchen wir die Q-Operatoren nichtkompakter Superspinketten und entwickeln ein effiziente Methode zur Berechnung ihrer Matrixelemente. Dies erlaubt es das gesamte Q-System durch Matrizen für jeden Anregungssektor zu realisieren, und liefert die Grundlage für perturbative Rechnungungen mit der QSC in Operatorform. / This thesis investigates weakly coupled N = 4 super Yang-Mills theory, aiming at a better understanding of various quantities as states of the integrable model underlying the planar theory. We use the BCFW recursion relations to develop on-shell diagrams for form factors of the chiral stress-tensor multiplet, and investigate their properties. The diagrams allow to derive a Graßmannian integral for these form factors. We devise the contour of this integral for NMHV form factors, and use this knowledge to relate the integral to a twistor string formulation. Based on these methods, we show that both form factors of the chiral stress-tensor multiplet as well as on-shell functions with insertions of arbitrary operators are eigenstates of integrable transfer matrices. These identities can be seen as symmetries generalizing the Yangian invariance of amplitude on-shell functions. In addition, a part of these Yangian symmetries are unbroken. We furthermore consider nonplanar on-shell functions and prove that they exhibit a partial Yangian invariance. We also derive identities with transfer matrices, and show that on-shell diagrams on cylinders can be understood as intertwiners. To make progress towards the calculation of the higher loop eigenstates of the integrable model, we consider single trace operators, for which the Quantum Spectral Curve determines their spectrum non-perturbatively. This formulation however carries no information about the states. The QSC is an algebraic Q-system, for which an operatorial form in terms of Baxter Q-operators should exist. To initiate the development such a formulation we investigate the Q-operators of non-compact super spin chains and devise efficient methods to evaluate their matrix elements. This allows to obtain the entire Q-system in terms of matrices for each magnon sector. These can be used as input data for perturbative calculations using the QSC in operatorial form.

<p>We discuss various aspects of D-branes in string theory and holography in string theory and loop quantum gravity. </p><p>One way to study D-branes is from a microscopic perspective, using conformal field theory techniques. For example, we investigate the question of how D-branes can be introduced into orbifolded theories. Another way to study D-branes is from a space-time perspective. An example is provided by unstable D-branes, where we compute an effective action describing the decay of a bosonic D-brane. </p><p>The holographic principle is a proposed duality which suggests that a theory in any region has a dual description on the boundary. We explore two examples: (1) The area law for the entropy of a black hole in the framework of loop quantum gravity, related to particular regularizations of the area operator. (2) The AdS/CFT correspondence proposal, where we investigate a string pulsating on AdS using spin chains.</p>

The thesis treats aspects of string/M-theory in anti-de Sitter spacetimes and their supersymmetric completions. By applying the AdS/CFT correspondence, as well as models of spin chains and singletons, we try to attain a better understanding of the underlying symmetries and the unbroken phases of string/M-theory. Tensionless string/M-theory in anti-de Sitter spacetime is argued to imply a higher spin gauge symmetry enhancement and to be described by gauged sigma models of multi-singletons as well as by closed singleton strings. Vasiliev's weakly projected equations of symmetric massless higher spin gauge fields in the vector oscillator formulation is shown to follow from a deformation of the singleton model. Various four dimensional minimal as well as non-minimal supersymmetric higher spin gauge theories in the spinor formulation are examined. The minimal higher spin gauge theory based on the symmetry algebra hs(1|4) is elaborated on in an N=1 superspace, illustrating the remarkable fact that the choice of base manifold is not fixed in unfolded dynamics. The importance of the representations saturating the unitarity bounds in anti-de Sitter spacetime is stressed throughout the thesis, with particular emphasis on the singleton and the massless representations. Singletons, and hence massless states, are shown to appear as bound states on the string or p-brane and are localized at cusps. Furthermore, we examine semiclassical string solutions in Type IIB String Theory in AdS(5) x S(5) and their boundary duals in N=4 Super Yang-Mills Theory in d=4 which are constituted out of thermodynamic composite operators. By using integrable spin chain techniques and Bäcklund transformations in the field theory and in the string theory, respectively, the one-loop anomalous dimensions as well as the tower of conserved charges of the composite operators are shown to be in agreement with the energies and the tower of conserved charges associated with the dual string states.

We discuss various aspects of D-branes in string theory and holography in string theory and loop quantum gravity. One way to study D-branes is from a microscopic perspective, using conformal field theory techniques. For example, we investigate the question of how D-branes can be introduced into orbifolded theories. Another way to study D-branes is from a space-time perspective. An example is provided by unstable D-branes, where we compute an effective action describing the decay of a bosonic D-brane. The holographic principle is a proposed duality which suggests that a theory in any region has a dual description on the boundary. We explore two examples: (1) The area law for the entropy of a black hole in the framework of loop quantum gravity, related to particular regularizations of the area operator. (2) The AdS/CFT correspondence proposal, where we investigate a string pulsating on AdS using spin chains.

No description available.

Les comportements critiques des systèmes de mécanique statistique en 2 dimensions ou de mécanique quantique en 1+1 dimensions, ainsi que certains aspects des systèmes sans interactions en 2+1 dimensions, sont efficacement décrits par les méthodes de la théorie des champs conforme et de l'intégrabilité, dont le développement a été spectaculaire au cours des 40 dernières années. Plusieurs problèmes résistent cependant toujours à une compréhension exacte, parmi lesquels celui de la transition entre plateaux dans l'Effet Hall Quantique Entier. La raison principale en est que de tels problèmes sont généralement associés à des théories non unitaires, ou théories conformes logarithmiques, dont la classification se révèle être d'une grande difficulté mathématique. Se tournant vers la recherche de modèles discrets (chaînes de spins, modèles sur réseau), dans l'espoir en particulier d'en trouver des représentations en termes de modèles exactement solubles (intégrables), on se heurte à la deuxième difficulté représentée par le fait que les théories associées sont la plupart du temps non compactes, ou en d'autres termes qu'elles donnent lieu à un continuum d'exposants critiques. En effet, le lien entre modèles discrets et théories des champs non compactes est à ce jour loin d'être compris, en particulier il a longtemps été cru que de telles théories ne pouvaient pas émerger comme limites continues de modèles discrets construits à partir d'un ensemble compact de degrés de libertés, par ailleurs les seuls qui donnent a accès à une construction systématique de solutions exactes.Dans cette thèse, on montre que le monde des modèles discrets compacts ayant une limite continue non compacte est en fait beaucoup plus grand que ce que les quelques exemples connus jusqu'ici auraient pu laisser suspecter. Plus précisément, on y présente une solution exacte par ansatz de Bethe d'une famille infinie de modèles(les modèles $a_n^{(2)}$, ainsi que quelques résultats sur les modèles $b_n^{(1)}$, où il est observé que tous ces modèles sont décrits dans un certain régime par des théories conformes non compactes. Parmi ces modèles, certains jouent un rôle important dans la description de phénomènes physiques, parmi lesquels la description de polymères en deux dimensions avec des interactions attractives et des modèles de boucles impliqués dans l'étude de modèles de Potts couplés ou dans une tentative de description de la transition entre plateaux dans l'Effet Hall par un modèle géométrique compact.On montre que l'existence insoupçonnéede limite continues non compacts pour de tels modèles peut avoir d'importantes conséquences pratiques, par exemple dans l'estimation numérique d'exposants critiques ou dans le résultats de simulations de Monte Carlo. Nos résultats sont appliqués à une meilleure compréhension de la transition theta décrivant l'effondrement des polymères en deux dimensions, et des perspectives pour une potentielle compréhension de la transition entre plateaux en termes de modèles sur réseaux sont présentées. / The critical points of statistical mechanical systems in 2 dimensions or quantum mechanical systems in 1+1 dimensions (this also includes non interacting systems in 2+1 dimensions) are effciently tackled by the exact methods of conformal fieldtheory (CFT) and integrability, which have witnessed a spectacular progress during the past 40 years. Several problems have however escaped an exact understanding so far, among which the plateau transition in the Integer Quantum Hall Effect,the main reason for this being that such problems are usually associated with non unitary, logarithmic conformal field theories, the tentative classification of which leading to formidable mathematical dificulties. Turning to a lattice approach, andin particular to the quest for integrable, exactly sovable representatives of these problems, one hits the second dificulty that the associated CFTs are usually of the non compact type, or in other terms that they involve a continuum of criticalexponents. The connection between non compact field theories and lattice models or spin chains is indeed not very clear, and in particular it has long been believed that the former could not arise as the continuum limit of discrete models built out of acompact set of degrees of freedom, which are the only ones allowing for a systematic construction of exact solutions.In this thesis, we show that the world of compact lattice models/spin chains with a non compact continuum limit is much bigger than what could be expected from the few particular examples known up to this date. More precisely we propose an exact Bethe ansatz solution of an infinite family of models (the so-called $a_n^{(2)}$ models, as well as some results on the $b_n^{(1)}$ models), and show that all of these models allow for a regime described by a non compact CFT. Such models include cases ofgreat physical relevance, among which a model for two-dimensional polymers with attractive interactions and loop models involved in the description of coupled Potts models or in a tentative description of the quantum Hall plateau transition by somecompact geometrical truncation. We show that the existence of an unsuspected non compact continuum limit for such models can have dramatic practical effects, for instance on the output of numerical determination of the critical exponents or ofMonte-Carlo simulations. We put our results to use for a better understanding of the controversial theta transition describing the collapse of polymers in two dimensions, and draw perspectives on a possible understanding of the quantum Hall plateautransition by the lattice approach.

Cette thèse exploite les liens profonds entre la physique des systèmes quantiques locaux, les propriétés non locales de leurs états fondamentaux et le contenu en information de ces états. Les deux premiers chapitres sont consacrés à l’application des systèmes quantiques locaux pour les fins d’une tâche informationnelle précise, soit le calcul quantique. Au terme d’un bref survol de la théorie, nous proposons un patron pour le calcul quantique universel et évolutif pouvant être réalisé sur une grande variété de plateformes physiques, et démontrons qu’il est particulièrement résilient face à un bruit anisotrope. Les quatre derniers chapitres sont pour leur part consacrés à l’approche informationnelle des systèmes quantiques à corps multiples. Nous décrivons les principales propriétés des corrélations et de l’intrication dans les états fondamentaux des systèmes de dimensions réduites les plus courants, en distinguant systèmes non critiques et systèmes critiques. Nous montrons que ces propriétés sont fortement modifiées par la présence de frustration géométrique dans les chaînes de spins. Enfin, nous réalisons une analyse exhaustive des corrélations et de l’intrication dans les états fondamentaux de deux théories quantiques de champs non triviales. / This thesis exploits the deep connections between the physics of local quantum systems, the nonlocal features in their ground states, and the information content of these states. The first two chapters are dedicated to the application of local quantum systems for the purpose of a definite information-theoretical task, namely quantum computation. After a brief survey of the theory, we propose a scheme for scalable universal quantum computation that, we argue, could be implemented on a wide variety of physical platforms, and show that it is particularly resilient to anisotropic noise. The last four chapters are dedicated to the information-theoretical approach of many-body quantum systems. We describe the main properties of correlations and entanglement in the ground states of the most common low-dimensional many-body systems, distinguishing between noncritical systems and critical ones. We show how these properties can be dramatically modified by the presence of geometric frustration in spin chains. Finally, we perform an intensive study of correlations and entanglement in the ground states of two nontrivial one-dimensional quantum field theories.

In the vast realm of inorganic materials, the Cu2+-containing cuprates form one of the richest classes. Due to the combined effect of crystal-field, covalency and strong correlations, all undoped cuprates are magnetic insulators with well-localized spins S=1/2, whereas the charge and orbital degrees of freedom are frozen out. The combination of the spin-only nature of their magnetism with the unique structural diversity renders cuprates as excellent model systems. The experimental studies, boosted by the discovery of high-temperature superconductivity in doped La2CuO4, revealed a fascinating variety of magnetic behaviors observed in cuprates. A digest of prominent examples should include the spin-Peierls transition in CuGeO3, the Bose-Einstein condensation of magnons in BaCuSi2O6, and the quantum critical behavior of Li2ZrCuO4. The magnetism of cuprates originates from short-range (typically, well below 1 nm) exchange interactions between pairs of spins Si and Sj, localized on Cu atoms i and j. Especially in low-dimensional compounds, these interactions are strongly anisotropic: even for similar interatomic distances |Rij|, the respective magnetic couplings Jij can vary by several orders of magnitude. On the other hand, there is an empirical evidence for the isotropic nature of this interaction in the spin space: different components of Si are coupled equally strong. Thus, the magnetism of cuprates is mostly described by a Heisenberg model, comprised of Jij(Si*Sj) terms. Although the applicability of this approach to cuprates is settled, the model parameters Jij are specific to a certain material, or more precisely, to a particular arrangement of the constituent atoms, i.e. the crystal structure. Typically, among the infinite number of Jij terms, only several are physically relevant. These leading exchange couplings constitute the (minimal) microscopic magnetic model. Already at the early stages of real material studies, it became gradually evident that the assignment of model parameters is a highly nontrivial task. In general, the problem can be solved experimentally, using elaborate measurements, such as inelastic neutron scattering on large single crystals, yielding the magnetic excitation spectrum. The measured dispersion is fitted using theoretical models, and in this way, the model parameters are refined. Despite excellent accuracy of this method, the measurements require high-quality samples and can be carried out only at special large-scale facilities. Therefore, less demanding (especially, regarding the sample requirements), yet reliable and accurate procedures are desirable. An alternative way to conjecture a magnetic model is the empirical approach, which typically relies on the Goodenough-Kanamori rules. This approach links the magnetic exchange couplings to the relevant structural parameters, such as bond angles. Despite the unbeatable performance of this approach, it is not universally applicable. Moreover, in certain cases the resulting tentative models are erroneous. The recent developments of computational facilities and techniques, especially for strongly correlated systems, turned density-functional theory (DFT) band structure calculations into an appealing alternative, complementary to the experiment. At present, the state-of-the-art computational methods yield accurate numerical estimates for the leading microscopic exchange couplings Jij (error bars typically do not exceed 10-15%). Although this computational approach is often regarded as ab initio, the actual procedure is not parameter-free. Moreover, the numerical results are dependent on the parameterization of the exchange and correlation potential, the type of the double-counting correction, the Hubbard repulsion U etc., thus an accurate choice of these crucial parameters is a prerequisite. In this work, the optimal parameters for cuprates are carefully evaluated based on extensive band structure calculations and subsequent model simulations. Considering the diversity of crystal structures, and consequently, magnetic behaviors, the evaluation of a microscopic model should be carried out in a systematic way. To this end, a multi-step computational approach is developed. The starting point of this procedure is a consideration of the experimental structural data, used as an input for DFT calculations. Next, a minimal DFT-based microscopic magnetic model is evaluated. This part of the study comprises band structure calculations, the analysis of the relevant bands, supercell calculations, and finally, the evaluation of a microscopic magnetic model. The ground state and the magnetic excitation spectrum of the evaluated model are analyzed using various simulation techniques, such as quantum Monte Carlo, exact diagonalization and density-matrix renormalization groups, while the choice of a particular technique is governed by the dimensionality of the model, and the presence or absence of magnetic frustration. To illustrate the performance of the approach and tune the free parameters, the computational scheme is applied to cuprates featuring rather simple, yet diverse magnetic behaviors: spin chains in CuSe2O5, [NO]Cu(NO3)3, and CaCu2(SeO3)2Cl2; quasi-two-dimensional lattices with dimer-like couplings in alpha-Cu2P2O7 and CdCu2(BO3)2, as well as the 3D magnetic model with pronounced 1D correlations in Cu6Si6O18*6H2O. Finally, the approach is applied to spin liquid candidates --- intricate materials featuring kagome-lattice arrangement of the constituent spins. Based on the DFT calculations, microscopic magnetic models are evaluated for herbertsmithite Cu3(Zn0.85Cu0.15)(OH)6Cl2, kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2, as well as for volborthite Cu3[V2O7](OH)2*2H2O. The results of the DFT calculations and model simulations are compared to and challenged with the available experimental data. The advantages of the developed approach should be briefly discussed. First, it allows to distinguish between different microscopic models that yield similar macroscopic behavior. One of the most remarkable example is volborthite Cu3[V2O7](OH)2*2H2O, initially described as an anisotropic kagome lattice. The DFT calculations reveal that this compound features strongly coupled frustrated spin chains, thus a completely different type of magnetic frustration is realized. Second, the developed approach is capable of providing accurate estimates for the leading magnetic couplings, and consequently, reliably parameterize the microscopic Hamiltonian. Dioptase Cu6Si6O18*6H2O is an instructive example showing that the microscopic theoretical approach eliminates possible ambiguity and reliably yields the correct parameterization. Third, DFT calculations yield even better accuracy for the ratios of magnetic exchange couplings. This holds also for small interchain or interplane couplings that can be substantially smaller than the leading exchange. Hence, band structure calculations provide a unique possibility to address the interchain or interplane coupling regime, essential for the magnetic ground state, but hardly perceptible in the experiment due to the different energy scales. Finally, an important advantage specific to magnetically frustrated systems should be mentioned. Numerous theoretical and numerical studies evidence that low-dimensionality and frustration effects are typically entwined, and their disentanglement in the experiment is at best challenging. In contrast, the computational procedure allows to distinguish between these two effects, as demonstrated by studying the long-range magnetic ordering transition in quasi-1D spin chain systems. The computational approach presented in the thesis is a powerful tool that can be directly applied to numerous S=1/2 Heisenberg materials. Moreover, with minor modifications, it can be largely extended to other metallates with higher value of spin. Besides the excellent performance of the computational approach, its relevance should be underscored: for all the systems investigated in this work, the DFT-based studies not only reproduced the experimental data, but instead delivered new valuable information on the magnetic properties for each particular compound. Beyond any doubt, further computational studies will yield new surprising results for known as well as for new, yet unexplored compounds. Such "surprising" outcomes can involve the ferromagnetic nature of the couplings that were previously considered antiferromagnetic, unexpected long-range couplings, or the subtle balance of antiferromagnetic and ferromagnetic contributions that "switches off" the respective magnetic exchange. In this way, dozens of potentially interesting systems can acquire quantitative microscopic magnetic models. The results of this work evidence that elaborate experimental methods and the DFT-based modeling are of comparable reliability and complement each other. In this way, the advantageous combination of theory and experiment can largely advance the research in the field of low-dimensional quantum magnetism. For practical applications, the excellent predictive power of the computational approach can largely alleviate designing materials with specific properties.