This work provides a full description of the critical behavior of the XX spin-1/2 chain under correlated quenched disorder. Previous investigations have shown that the introduction of correlation between couplings in the random XX model gives rise to a novel critical behavior, where the infinite-randomness critical point of the uncorrelated case is replaced by a family of finite-disorder critical points that depends on the disorder strength. Here it is shown that most of the critical exponents of the XX model with correlated randomness are equal to clean (without disorder) chain values and do not depend on disorder strength, except the critical dynamical exponent and the anomalous dimension. The former increases monotonically with disorder strength, whereas the results obtained for the latter are unreliable. Furthermore, the scaling relations between the critical exponents were also tested and it was found that those involving the system dimensionality, namely the hyperscaling and Fisher´s scaling relations, are not respected. Measurements of the Rényi entanglement entropy of the system at criticality have also been performed, and it is shown that the scaling behavior of the correlated-disorder case is similar to the theoretical prediction for the clean chain, displaying the same finite-size correction and a disorder-dependent effective central charge in the leading term of the scaling. Further corrections to the scaling of the entanglement entropy were also investigated, but the results are inconclusive. The model was studied via exact numerical diagonalization of the corresponding Hamiltonian. / Este trabalho proporciona uma descrição completa do comportamento crítico da cadeia XX de spin-1/2 sob desordem correlacionada e independente do tempo. Investigações prévias mostraram que a introdução de correlação entre os acoplamentos da cadeia XX desordenada ocasiona o aparecimento de um novo comportamento crítico, onde o ponto crítico de desordem infinita da cadeia não-correlacionada é substituído por uma família de pontos críticos com desordem finita que depende da intensidade da desordem. Mostra-se aqui que a maioria dos expoentes críticos da cadeia XX com desordem correlacionada são iguais aos valores da cadeia limpa (sem desordem) e não dependem da intensidade da desordem, com exceção do expoente dinâmico crítico e da dimensão anômala. O primeiro cresce monotonicamente com a intensidade da desordem, enquanto que para o segundo os resultados obtidos não são confiáveis. Além disso, as relações de escala entre os expoentes críticos também foram testadas, e encontrou-se que aquelas envolvendo a dimensionalidade do sistema, isto é as relações de hiperescala e de Fisher, não são respeitadas. Medidas da entropia de emaranhamento de Rényi do sistema na criticalidade também foram efetuadas, e mostra-se que o comportamento de escala do caso com desordem correlacionada é semelhante à previsão teórica para a cadeia limpa, exibindo a mesma correção de tamanho finito e uma carga central dependente da desordem no termo principal da função de escala. Correções adicionais à função de escala da entropia de emaranhamento também foram investigadas, mas os resultados são inconclusivos. O modelo foi estudado pela diagonalização numérica exata do Hamiltoniano correspondente.

This work provides a full description of the critical behavior of the XX spin-1/2 chain under correlated quenched disorder. Previous investigations have shown that the introduction of correlation between couplings in the random XX model gives rise to a novel critical behavior, where the infinite-randomness critical point of the uncorrelated case is replaced by a family of finite-disorder critical points that depends on the disorder strength. Here it is shown that most of the critical exponents of the XX model with correlated randomness are equal to clean (without disorder) chain values and do not depend on disorder strength, except the critical dynamical exponent and the anomalous dimension. The former increases monotonically with disorder strength, whereas the results obtained for the latter are unreliable. Furthermore, the scaling relations between the critical exponents were also tested and it was found that those involving the system dimensionality, namely the hyperscaling and Fisher´s scaling relations, are not respected. Measurements of the Rényi entanglement entropy of the system at criticality have also been performed, and it is shown that the scaling behavior of the correlated-disorder case is similar to the theoretical prediction for the clean chain, displaying the same finite-size correction and a disorder-dependent effective central charge in the leading term of the scaling. Further corrections to the scaling of the entanglement entropy were also investigated, but the results are inconclusive. The model was studied via exact numerical diagonalization of the corresponding Hamiltonian. / Este trabalho proporciona uma descrição completa do comportamento crítico da cadeia XX de spin-1/2 sob desordem correlacionada e independente do tempo. Investigações prévias mostraram que a introdução de correlação entre os acoplamentos da cadeia XX desordenada ocasiona o aparecimento de um novo comportamento crítico, onde o ponto crítico de desordem infinita da cadeia não-correlacionada é substituído por uma família de pontos críticos com desordem finita que depende da intensidade da desordem. Mostra-se aqui que a maioria dos expoentes críticos da cadeia XX com desordem correlacionada são iguais aos valores da cadeia limpa (sem desordem) e não dependem da intensidade da desordem, com exceção do expoente dinâmico crítico e da dimensão anômala. O primeiro cresce monotonicamente com a intensidade da desordem, enquanto que para o segundo os resultados obtidos não são confiáveis. Além disso, as relações de escala entre os expoentes críticos também foram testadas, e encontrou-se que aquelas envolvendo a dimensionalidade do sistema, isto é as relações de hiperescala e de Fisher, não são respeitadas. Medidas da entropia de emaranhamento de Rényi do sistema na criticalidade também foram efetuadas, e mostra-se que o comportamento de escala do caso com desordem correlacionada é semelhante à previsão teórica para a cadeia limpa, exibindo a mesma correção de tamanho finito e uma carga central dependente da desordem no termo principal da função de escala. Correções adicionais à função de escala da entropia de emaranhamento também foram investigadas, mas os resultados são inconclusivos. O modelo foi estudado pela diagonalização numérica exata do Hamiltoniano correspondente.

Made available in DSpace on 2014-06-11T19:32:10Z (GMT). No. of bitstreams: 0 Previous issue date: 2005-02Bitstream added on 2014-06-13T21:03:30Z : No. of bitstreams: 1 arcosvelasco_hi_dr_ift.pdf: 1119848 bytes, checksum: 40fa474428954652967e73c7e393cc52 (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Nesta tese, propomos soluções para dois problemas clássicos da gravitação. Primeiramente, consideramos um modelo para uma partícula fundamental de spin 1/2, o qual faz uso da interpretação estendida de Hawking e Ellis para o espaço-tempo de Kerr-Newman. Ao mostrar que a estrutura topológica altamente não trivial da solução estendida de Kerr-Newman permite a existência de estados gravitacionais com momento angular semi-inteiro, as idéias de Wheeler de carga sem carga e massa sem massa são automaticamente incorporadas. O vetor de estado representando a solução de Kerr-Newman é construído, e mostra-se que sua evolução é governada pela equação de Dirac. Algumas conseqüências fenomenológicas do modelo são estudadas. Em seguida, na segunda parte da tese, abordamos o velho problema do papel desempenhado pela torção na descrição da interação gravitacional. Usando uma formulação não-holônoma do princípio de covariância geral, visto como uma versão ativa do princípio de equivalência forte, fazemos um estudo da prescrição de acoplamento minimal na presença de curvatura e torção. A prescrição de acoplamento minimal obtida através deste princípio é sempre equivalente àquela da relatividade geral, um resultado que reforça o ponto de visa teleparalelo, de acordo com o qual a torção não representa graus de liberdade adicionais para gravitação, mas simplesmente uma forma alternativa de representar o campo gravitacional. Propomos,então, uma formulação diferente para a gravitação que inclui esta nova interpretação para a torção, na qual o campo fundamental é representado, não pela métrica, mas por uma conexão. Consequentemente, paradigma da invariância por difeomorfismos é substituído neste modelo pela envariância sob o grupo de Lorentz

Physics in the year 2006 is tightly constrained by experiment, observation, and mathematical consistency. The Standard Model provides a remarkably precise de- scription of particle physics, and general relativity is quite successful in describing gravitational phenomena. At the same time, it is clear that a more fundamental theory is needed for several distinct reasons. Here we consider a new approach, which begins with the unusually ambitious point of view that a truly fundamental theory should aspire to explaining the origins of Lorentz invariance, gravity, gauge fields and their symmetry, supersymmetry, fermionic fields, bosonic fields, quantum mechanics and spacetime. The present dissertation is organized so that it starts with the most conventional ideas for extending the Standard Model and ends with a microscopic statistical picture, which is actually the logical starting point of the theory, but which is also the most remote excursion from conventional physics. One motivation for the present work is the fact that a Euclidean path integral in quantum physics is equivalent to a partition function in statistical physics. This suggests that the most fundamental description of nature may be statistical. This dissertation may be regarded as an attempt to see how far one can go with this premise in explaining the observed phenomena, starting with the simplest statistical picture imaginable. It may be that nature is richer than the model assumed here, but the present results are quite suggestive, because, with a set of assumptions that are not unreasonable, one recovers the phenomena listed above. At the end, the present theory leads back to conventional physics, except that Lorentz invariance and supersymmetry are violated at extremely high energy. To be more specific, one obtains local Lorentz invariance (at low energy compared to the Planck scale), an SO(N) unified gauge theory (with N = 10 as the simplest possibility), supersymmetry of Standard Model fermions and their sfermion partners, and other familiar features of standard physics. Like other attempts at superunification, the present theory involves higher dimensions and topological defects.

Cette thèse aborde des questions relatives à la physique d'aimants quantiques unidimensionnels et bidimensionnels sous champ magnétique. En utilisant des méthodes numériques, nous considérons des systèmes de dimères couplés, décrits avec des modèles d'électrons fortement corrélés que sont l'échelle de spin, la chaîne de dimères orthogonaux en une dimension ainsi que la bicouche de Heisenberg et le réseau de Shastry-Sutherland en deux dimensions. L'objectif étant de dériver des hamiltoniens effectifs, nous nous servons de la méthode " Contractor Renormalization (CORE) ", une technique non perturbative de renormalisation dans l'espace réel qui est capable de reproduire les propriétés de basse énergie du système tout en réduisant sa complexité. L'examen du modèle effectif, soit par des moyens analytiques soit numériquement en résolvant des systèmes effectifs avec la diagonalisation exacte, nous permet de conclure sur la physique du système, en particulier l'existence de plateaux d'aimantation. Nos résultats sont comparés avec l'étude numérique exacte du modèle microscopique d'une part et avec d'autres approches théoriques d'autre part. Grâce au fait que nous étudions des modèles caractérisant des composés réels, nous discutons également nos résultats en rapport avec des données expérimentales. Par exemple, nous proposons la stabilité de nouveaux plateaux d'aimantation sur le réseau de Shastry-Sutherland, ce qui motive son étude expérimentale.

Ce mémoire est composé de deux articles portant respectivement sur les chaînes de spin–1/2 critiques quantiques d’Ising–Kawasaki et de Fredkin. La première chaîne provient d’une chaîne d’Ising classique couplée à un bain thermique par une dynamique de Kawasaki. La deuxième chaîne est une généralisation de la chaîne fortement intriquée de Motzkin. Les deux chaînes sont étudiées avec des conditions frontière périodiques. L’objectif principal est de caractériser la dynamique de ces deux chaînes. D’abord, les exposants critiques dynamiques obtenus suggèrent que, à basse énergie, les deux systèmes comportent de multiples dynamiques. Dans les secteurs à un et deux magnons, nous obtenons un exposant z = 2 pour les deux chaînes. Pour la chaîne d’Ising–Kawasaki, à fort couplage, l’exposant dynamique global est plutôt z = 3. Pour la chaîne de Fredkin, l’exposant dépend de la parité de la longueur de la chaîne. Nous obtenons z = 3.23 ± 0.20 dans le cas pair et z = 2.71 ± 0.09 dans le cas impair. Ensuite, les symétries des systèmes permettent d’obtenir les états propres comme solutions d’ondes de spin dans les secteurs à un et deux magnons. Ces solutions sont présentées pour les deux chaînes et nous étudions leurs continuums de dispersion. Cependant, l’étude de la statistique des niveaux d’énergie indique que de telles solutions ne peuvent être obtenues dans les secteurs de polarisation plus basse. En effet, la distribution des espacements des niveaux d’énergie normalisés dans les secteurs faiblement polarisés correspond à une distribution de Wigner. Selon la conjecture de Berry-Tabor, cela indique que les deux systèmes ne sont pas intégrables. Finalement, pour la chaîne de Fredkin, nous étudions la dispersion des états faiblement excités. Cette dispersion est anomale puisqu’elle dépend de la longueur de la chaîne. En combinant le facteur d’échelle de l’amplitude des branches avec l’exposant dynamique à impulsion fixée, on trouve un exposant dynamique critique z = 2.8. / This thesis is composed of two scientific articles studying respectively the critial quantum spin-1/2 chains of Ising–Kawasaki and Fredkin. The first chain comes from a classical Ising chain coupled to a thermal bath via the Kawasaki dynamic. The second chain is a generalization of the strongly entangled Motzkin chain. The two chains are studied with periodic boundary conditions. The main objective is to characterize the dynamics of these two chains. First, the dynamical critical exponents obtained suggest that, at low energy, the two systems host multiple dynamics. In the one and two magnon sectors, we get an exponent z = 2 for the two chains. For the Ising–Kawasaki chain, at strong coupling, the global dynamical exponent is rather z = 3. For the Fredkin chain, the exponent depends on the parity of the length of the chain. We get z = 3.23 ± 0.20 in the even case and z = 2.71 ± 0.09 in the odd case. Afterwards, the symmetries of the systems make it possible to obtain the eigenstates as spin wave solutions in the one- and two- magnon sectors. These solutions are presented for the two chains and their dispersion continua is studied. However, the study of the statistics of energy levels indicates that such solutions cannot be obtained in lower polarization sectors. Indeed, the distribution of the spacings of the normalized energy levels in the weakly polarized sectors corresponds to a Wigner distribution. According to the Berry-Tabor conjecture, this indicates that the two systems are not integrable. Finally, for the Fredkin chain, we study the dispersion of weakly excited states. This dispersion is anomalous since it depends on the length of the chain. By combining the branch amplitude scaling with the fixed momentum dynamic exponent, we find a dynamical critical exponent z = 2.8.

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

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

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.

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.:List of Figures List of Tables List of Abbreviations 1. Introduction 2. Magnetism of cuprates 3. Experimental methods 4. DFT-based microscopic modeling 5. Simulations of a magnetic model 6. Model spin systems: challenging the computational approach 7. Kagome lattice compounds 8. Summary and outlook Appendix Bibliography List of publications Acknowledgments