Au cours de cette thèse, nous avons étudié le comportement critique de chaînes de spins quantiques en présence de couplages désordonnés ou répartis de manière apériodique. Il est bien établi que le comportement critique des chaînes de spins quantiques d’Ising et de Potts est gouverné par le même point fixe de désordre infini. Nous avons implémenté́ une version numérique de la technique de renormalisation de désordre infini (SDRG) afin de tester cette prédiction. Dans un second temps, nous avons étudié la chaîne quantique d’Ashkin-Teller désordonnée par renormalisation de la matrice densité́ (DMRG). Nous confirmons le diagramme de phase précédemment proposé en déterminant la position des pics du temps d’autocorrélation intégré des corrélations spin-spin et polarisation-polarisation ainsi que ceux des fluctuations de l’aimantation et de la polarisation. Enfin, l’existence d’une double phase de Griffiths est confirmée par une étude détaillée de la décroissance des fonctions d’autocorrélation en dehors des lignes critiques. Comme attendu, l’exposant dynamique diverge à l’approche de ces lignes. Dans le cas apériodique, nous avons étudié les chaînes quantiques d’Ising et de Potts. En utilisant la méthode SDRG, nous avons confirmé les résultats connus pour la chaîne d’Ising et proposé des estimations de la dimension d’échelle magnétique. Dans le cas du modèle de Potts à q états, nous avons estimé l’exposant magnétique et observé qu’il était indépendant du nombre d’états q pour toutes les séquences dont l’exposant de divagation est nul. Toutefois, nous montrons que l’exposant dynamique est fini et augmente avec le nombre d’états q. En revanche, pour la séquence de Rudin-Shapiro, les résultats sont compatibles avec un point fixe de désordre infini et donc un exposant dynamique infini. / In the present thesis, the critical and off-critical behaviors of quantum spin chains in presence of a random or an aperiodic perturbation of the couplings is studied. The critical behavior of the Ising and Potts random quantum chains is known to be governed by the same Infinite-Disorder Fixed Point. We have implemented a numerical version of the Strong-Disorder Renormalization Group (SDRG) to test this prediction. We then studied the quantum random Ashkin-Teller chain by Density Matrix Renormalization Group. The phase diagram, previously obtained by SDRG, is confirmed by estimating the location of the peaks of the integrated autocorrelation times of both the spin-spin and polarization-polarization autocorrelation functions and of the disorder fluctuations of magnetization and polarization. Finally, the existence of a double-Griffiths phase is shown by a detailed study of the decay of the off-critical autocorrelation functions. As expected, a divergence of the dynamical exponent is observed along the two transition lines. In the aperiodic case, we studied both the Ising and Potts quantum chains. Using numerical SDRG, we confirmed the known analytical results for the Ising chains and proposed a new estimate of the magnetic scaling dimension.For the quantum q-state Potts chain, we estimated the magnetic scaling dimension for various aperiodic sequences and showed that it is independent of q for all sequences with a vanishing wandering exponent. However, we observed that the dynamical exponent is finite and increases with the number of states q. In contrast, for the Rudin-Shapiro sequence, the results are compatible with an Infinite-Disorder Fixed Point with a diverging dynamical exponent, equipe de renormalization

In this thesis, we investigate the entanglement and magnetic properties of frustrated spin systems and correlated electronic properties of conjugated carbon systems. In chapter 1, we present different approaches to solve the time-independent, nonrelativistic Schr¨odinger equation for a many-body system. We start with the full non-relativistic Hamiltonian of a multi nuclear system to describe the Born - Oppenheimer approximation which allows the study of electronic Hamiltonian which treats nuclear positions parametrically. We then also describe ab initio techniques such as the Hartree-Fock Method and density functional theories. We then introduce model Hamiltonians for strongly correlated systems such as the Hubbard, Pariser-Parr-Pople and Heisenberg models, and show how they result from the noninteracting one-band tight-binding model. In chapter 2, we discuss various numerical techniques like the exact diagonalization methods and density matrix renormalization group (DMRG) method. We also discuss quantum entanglement and the success of DMRG which can be attributed to the area law of entanglement entropy. In chapter 3, we study here different regions in phase diagrams of the spin-1/2, spin-1 and spin-3/2 one-dimensional antiferromagnetic Heisenberg systems with nearest-neighbor (J1) and next-nearest-neighbor (J2) interactions and dimerization (d ). Frustration arises for specific relative signs of the interactions J1 and J2. In particular, we analyze the behavior of the bipartite entanglement entropy and fidelity at the gapless to gapped phase transitions and across the lines separating different phases in the J2−d plane. All the calculations in this work are based on exact diagonalizations of finite systems. In chapter 4, we study Heisenberg spin-1/2 and spin-1 chains with alternating ferromagnetic (JF 1 ) and antiferromagnetic (JA 1 ) nearest-neighbor interactions and a ferromagnetic next-nearest-neighbor interaction (JF 2 ). In this model frustration is present due to non-zero JF 2 . The model with site spin s behaves like a Haldane spin chain with site spin 2s in the limit of vanishing JF 2 and large JF 1 /JA 1 . We show that the exact ground state of the model can be found along a line in the parameter space. For fixed JF 1 , the phase diagram in the space of JA 1 −JF 2 is determined using numerical techniques complemented by analytical calculations. A number of quantities, including the structure factor, energy gap, entanglement entropy and zero temperature magnetization, are studied to understand the complete phase diagram. An interesting and potentially important feature of this model is that it can exhibit a macroscopic magnetization jump in the presence of a magnetic field; we study this using an effective Hamiltonian. In chapter 5, we study correlated electronic properties of zigzag and armchair fused naphthalenes and polyperylene systems in the presence of long-range electronelectron interactions. We find that the ground state of zigzag fused naphthalene system is a higher spin state, while the ground state of armchair fused naphthalene is a singlet. The spin gap of polyperylene is unusually small and the ground state is a singlet. Our calculations of optical gap and two-photon gap suggest that polyperylene should exhibit fluorescence. From the charge gap calculation, we predict that in zigzag fused naphthalene and polyperylene systems, excitons are weakly binding. Peierls type of distortion is negligible in zigzag fused naphthalene and polyperylene systems, however, in armchair fused naphthalene system, interior bonds have tendency to distort in low-lying excited states. In chapter 6, we study the ground state spin of the Heisenberg spin-1/2 nearestneighboring antiferromagnetic exchange models of systems with fused odd member rings. In particular, we compute the ground state spin of fused three and five membered rings as well as fused five membered rings. In the thermodynamic limit, the ground state of the fused three and five membered system is a higher spin state, while fused five membered system shows a singlet ground state, for all system sizes.

This thesis consists of six chapters. The first chapter gives an introduction to the field of low-dimensional magnetic and electronic systems and relevant numerical techniques. The recent developments in molecular magnets are highlighted. The numerical techniques are reviewed along with their advantages and disadvantages from the present perspective. Study of entanglement of a system can give a great insight into the system. At the last part of this chapter a general overview is given regarding entanglement, its measures and its significance in studying many-body systems. Chapter 2 deals with the technique that has been developed by us for the full symmetry adaptation of non-relativistic Hamiltonians. It is advantageous both computationally and physically/chemically to exploit both spin and spatial symmetries of a system. It has been a long-standing problem to target a state which has definite total spin and also belongs to a definite irreducible representation of a point group, particularly for non-Abelian point groups. A very general technique is discussed in this chapter which is a hybrid method based on valence-bond basis and the basis of the z-component of the total spin. This technique is not only applicable to a system with arbitrary site spins and belonging to any point group symmetry, it is also quite easy to implement computationally. To demonstrate the power of the method, it is applied to the molecular magnetic system, Cu6Fe8, with cubic symmetry. In chapter 3, the extension of the previous hybrid technique to electronic systems is discussed. The power of the method is illustrated by applying it to a model icosahedral half-filled electronic system. This model spans a huge Hilbert space (dimension 1,778,966) and is in the largest non-Abelian point group. All the eigenstates of the model are obtained using our technique. Chapter 4 deals with the thermodynamic properties of an important class of single-chain magnets (SCMs). This class of SCMs has alternate isotropic spin-1/2 units and anisotropic high spin units with the anisotropy axes being non-collinear. Here anisotropy is assumed to be large and negative, as a result, anisotropic units behave like canted spins at low temperatures; but even then simple Ising-type model does not capture the essential physics of the system due to quantum mechanical nature of the isotropic units. A transfer matrix (TM) method is developed to study statistical behavior of this class of SCMs. For the first time, it is also discussed in detail that how weak inter-chain interactions can be treated by a TM method. The finite size effect is also discussed which becomes important for low temperature dynamics. This technique is applied to a real helical chain magnet, which has been studied experimentally. In the fifth chapter a bipartite entanglement entropy of finite systems is studied using exact diagonalization techniques to examine how the entanglement changes in the presence of long-range interactions. The PariserParrPople model with long-range interactions is used for this purpose and corresponding results are com-pared with those for the Hubbard and Heisenberg models with short-range interactions. This study helps understand why the density matrix renormalization group (DMRG) technique is so successful even in the presence of long-range interactions in the PPP model. It is also investigated if the symmetry properties of a state vector have any significance in relation to its entanglement. Finally, an interesting observation is made on the entanglement profiles of different states, across the full energy spectrum, in comparison with the corresponding profile of the density of states. The entanglement can be localized between two noncomplementary parts of a many-body system by performing local measurements on the rest of the system. This localized entanglement (LE) depends on the chosen basis set of measurement (BSM). In this chapter six, an optimality condition for the LE is derived, which would be helpful in finding optimal values of the LE, besides, can also be of use in studying mixed states of a general bipartite system. A canonical way of localizing entanglement is further discussed, where the BSM is not chosen arbitrarily, rather, is fully determined by the properties of a system. The LE obtained in this way, called the localized entanglement by canonical measurement (LECM), is not only easy to calculate practically, it provides a nice way to define the entanglement length. For spin-1/2 systems, the LECM is shown to be optimal in some important cases. At the end of this chapter, some numerical results are presented for j1 −j2 spin model to demonstrate how the LECM behaves.

Cold-atom quantum simulators offer unique possibilities to prepare, manipulate, and probe quantum many-body systems. However, despite the high level of control in modern experiments, not all observables of interest are easily accessible. This thesis aims at establishing protocols to measure currently elusive static and dynamic properties of quantum systems. The experimental feasibility of these schemes is illustrated by means of numerical simulations for relevant applications in many-body physics and quantum simulation. In particular, we introduce a general method for measuring dynamical correlations based on non-Hermitian linear response. This enables unbiased tests of the famous fluctuation-dissipation relation as a probe of thermalization in isolated quantum systems. Furthermore, we develop ancilla-based techniques for the measurement of currents and current correlations, permitting the characterization of strongly correlated quantum matter. Another application is geared towards revealing signatures of supersolidity in spin-orbit-coupled Bose gases by exciting the relevant Goldstone modes. Finally, we explore a scenario for quantum-simulating post-inflationary reheating dynamics by parametrically driving a Bose gas into the regime of universal far-from-equilibrium dynamics. The presented protocols also apply to other analog quantum simulation platforms and thus open up promising applications in the field of quantum science and technology. / I simulatori quantistici ad atomi freddi offrono possibilità uniche per preparare, manipolare e sondare sistemi quantistici a molti corpi. Tuttavia, nonostante l'alto livello di controllo raggiunto negli esperimenti moderni, non tutte le osservabili di interesse sono facilmente accessibili. Lo scopo di questa tesi è quello di stabilire protocolli per misurare delle proprietà statiche e dinamiche dei sistemi quantistici attualmente inaccessibili. La fattibilità sperimentale di questi schemi è illustrata mediante simulazioni numeriche per applicazioni rilevanti nella fisica a molti corpi e nella simulazione quantistica. In particolare, introduciamo un metodo generale per misurare le correlazioni dinamiche basato su una risposta lineare non hermitiana. Ciò consente test imparziali della famosa relazione fluttuazione-dissipazione come sonda di termalizzazione in sistemi quantistici isolati. Inoltre, sviluppiamo tecniche basate su ancilla per la misura di correnti e correlazioni di corrente, consentendo la caratterizzazione della materia quantistica fortemente correlata. Un'altra applicazione è orientata a rivelare l'impronta della supersolidità nei gas Bose con accoppiamento spin-orbita eccitando il corrispondente modo di Goldstone. Infine, esploriamo uno scenario per la simulazione quantistica della dinamica di riscaldamento post-inflazione modulando parametricamente un gas Bose e portandolo nel regime della dinamica universale lontana dall'equilibrio. I protocolli presentati si applicano anche ad altre piattaforme di simulazione quantistica analogica e aprono quindi applicazioni promettenti nel campo della scienza e della tecnologia quantistica. / Quantensimulatoren auf Basis ultrakalter Atome eröffnen einzigartige Möglichkeiten zur Präparation, Manipulation und Untersuchung von Quanten-Vielteilchen-Systemen. Trotz des hohen Maßes an Kontrolle in modernen Experimenten sind jedoch nicht alle interessanten Observablen auf einfache Weise zugänglich. Ziel dieser Arbeit ist es, Protokolle zur Messung aktuell nur schwer erfassbarer statischer und dynamischer Eigenschaften von Quantensystemen zu etablieren. Die experimentelle Realisierbarkeit dieser Verfahren wird durch numerische Simulationen anhand relevanter Anwendungen in der Vielteilchenphysik und Quantensimulation veranschaulicht. Insbesondere wird eine allgemeine Methode zur Messung dynamischer Korrelationen basierend auf der linearen Antwort auf nicht-hermitesche Störungen vorgestellt. Diese ermöglicht unabhängige Tests des berühmten Fluktuations-Dissipations-Theorems als Indikator der Thermalisierung isolierter Quantensysteme. Darüber hinaus werden Verfahren zur Messung von Strömen und Strom-Korrelationen mittels Kopplung an einen Hilfszustand entwickelt, welche die Charakterisierung stark korrelierter Quantenmaterie erlauben. Eine weitere Anwendung zielt auf die Enthüllung spezifischer Merkmale von Supersolidität in Spin-Bahn-gekoppelten Bose-Einstein-Kondensaten ab, indem die relevanten Goldstone-Moden angeregt werden. Schließlich wird ein Szenario zur Quantensimulation post-inflationärer Thermalisierungsdynamik durch die parametrische Anregung eines Bose-Gases in das Regime universeller Dynamik fern des Gleichgewichts erschlossen. Die dargestellten Protokolle lassen sich auch auf andere Plattformen für analoge Quantensimulation übertragen und eröffnen damit vielversprechende Anwendungen auf dem Gebiet der Quantentechnologie.