The physics of iron pnictides has been the subject of intense research for half a decade since the discovery of superconductivity in doped LaFeAsO in 2008. By now there exists a large number of different materials that are summarized under the term "pnictides'' with significant differences in their crystal structure, electronic properties, and their phase diagrams. This thesis is concerned with the investigation of the various phase transitions that are observed in the underdoped compounds of the pnictide subgroups RFeAsO, where R is a rare-earth element, and AFe_2As_2, where A is an alkaline-earth element. These compounds display two closely bound transitions from a tetragonal to an orthorhombic phase and from a paramagnetic to an antiferromagnetic metal. Both symmetry-broken phases are suppressed by doping or pressure and close to their disappearance superconductivity sets in. The superconducting state is stabilized until some optimal doping or pressure is reached and gets suppressed thereafter. The central goal of this thesis is to improve our understanding of the interplay between these three phases and to describe the various phase transitions. We start from an itinerant picture that explains the magnetism as a result of an excitonic instability and show how the other phases can be included into this picture. This approach is based on the the observation that the compounds we are interested in have a Fermi surface with multiple nested electron and hole pockets and that they have small to intermediate interaction strengths. The thesis starts with a study of the doping dependence of the antiferromagnetic phase transition in four different five-orbital models. We use the random-phase approximation to determine the transition temperature, the dominant ordering vector, and the contribution of the different orbitals to the ordering. This allows us to identify the more realistic models, which give results that are in good agreement with experimental observations. In addition to the frequently made assumption of orbital-independent interaction potentials we study the effect of a reduction of the interaction strengths that involve the d_{xy} orbital. We find that this tunes the system between two different nesting instabilities. A reduction of the interactions that involve the d_{xy} orbital also enhances the tendency towards incommensurate (IC) order. For a weak reduction this tendency is compensated by the presence of the orthorhombic phase. However, for a reduction of 30%, as it is suggested by constrained random-phase-approximation calculations, we always find large doping ranges, where a state with IC order has the highest transition temperature. We continue the investigation of the magnetic phase transition by studying the competition of different possible types of antiferromagnetic order that arises from the presence of two degenerate nesting instabilities with the ordering vectors (pi,0) and (0,pi). We derive a Ginzburg-Landau free energy from a microscopic two-band model and find that the presence of the experimentally observed stripe phase strongly depends on the number and size of the hole pockets in the system and on the doping. We show that within the picture of a purely magnetically driven nematic phase transition, which breaks the C_4 symmetry and induces the orthorhombic distortion, the nematic phase displays exactly the same dependence on the model parameters as the magnetic stripe phase. We propose that in addition to the purely magnetically driven nematic instability there is a ferro-orbital instability in the system that stabilizes the nematic transition and, thus, explains the experimentally observed robustness of the orthorhombic transition. We argue that including a ferro-orbital instability into the picture may also be necessary to reproduce the transition from simultaneous first-order transitions into an orthorhombic antiferromagnetic state to two separate second-order transitions, which is observed as a function of doping. Finally, a study of the superconducting phase transition inside the antiferromagnetic phase that is observed in some pnictide compounds is presented. We present an approach to calculate the fluctuation-mediated pairing interaction in the spin-density-wave phase of a multiband system, which is based on the random-phase approximation. This approach is applied to a minimal two-band model for the pnictides to study the effect of the various symmetry-allowed bare on-site interactions on the gap symmetry and structure. We find a competition between various even- and odd-parity states and over a limited parameter range a p_x-wave state is the dominant instability. The largest part of the parameter space is dominated by even parity states but the gap structure sensitively depends on the bare interactions. We propose that the experimentally observed transition from a nodeless to a nodal gap can be due to changes in the on-site interaction potentials.

In the wake of the Big Data phenomenon, the computing world has seen a number of computational paradigms developed in response to the sudden need to process ever-increasing volumes of data. Most notably, MapReduce has proven quite successful in scaling out an extensible class of simple algorithms to even hundreds of thousands of nodes. However, there are some tasks---even embarrassingly parallelizable ones---that neither MapReduce nor any existing automated parallelization framework is well-equipped to perform. For instance, any computation that (naively) requires consideration of all pairs of inputs becomes prohibitively expensive even when parallelized over a large number of worker nodes. Many of the most desirable methods in machine learning and statistics exhibit these kinds of all-pairs or, more generally, all-tuples computations; accordingly, their application in the Big Data setting may seem beyond hope. However, a new algorithmic strategy inspired by breakthroughs in computational physics has shown great promise for a wide class of computations dubbed generalized N-body problems (GNBPs). This strategy, which involves the simultaneous traversal of multiple space-partitioning trees, has been applied to a succession of well-known learning methods, accelerating each asymptotically and by orders of magnitude. Examples of these include all-k-nearest-neighbors search, k-nearest-neighbors classification, k-means clustering, EM for mixtures of Gaussians, kernel density estimation, kernel discriminant analysis, kernel machines, particle filters, the n-point correlation, and many others. For each of these problems, no overall faster algorithms are known. Further, these dual- and multi-tree algorithms compute either exact results or approximations to within specified error bounds, a rarity amongst fast methods. This dissertation aims to unify a family of GNBPs under a common framework in order to ease implementation and future study. We start by formalizing the problem class and then describe a general algorithm, the generalized fast multipole method (GFMM), capable of solving all problems that fit the class, though with varying degrees of speedup. We then show O(N) and O(log N) theoretical run-time bounds that may be obtained under certain conditions. As a corollary, we derive the tightest known general-dimensional run-time bounds for exact all-nearest-neighbors and several approximated kernel summations. Next, we implement a number of these algorithms in a commercial database, empirically demonstrating dramatic asymptotic speedup over their conventional SQL implementations. Lastly, we implement a fast, parallelized algorithm for kernel discriminant analysis and apply it to a large dataset (40 million points in 4D) from the Sloan Digital Sky Survey, identifying approximately one million quasars with high accuracy. This exceeds the previous largest catalog of quasars in size by a factor of ten and has since been used in a follow-up study to confirm the existence of dark energy.

The charge and spin density correlations in a one dimensional electron gas (1DEG) confined in a semiconductor quantum wire structure at zero temperature are studied. The dielectric formulation of the many--body problem is employed and the longitudinal dielectric function, local-field correction, static structure factor, pair correlation function, ground state energy, compressibility, spin-dependent effective interaction potentials, paramagnon dispersion and static spin response function of the 1DEG are computed within the self-consistent field approximations of Singwi et al., known as the STLS and SSTL. The results are compared with those of other groups, and those obtained for two-dimensional electron gas systems whenever it is possible. It is observed that the SSTL satisfies the compressibility sum rule better than the STLS. Calculating the ground state energy of the 1DEG in unpolarized and fully polarized states, it is shown that both STLS and SSTL predict a Bloch transition for 1DEG systems at low electron densities. Finally, the coupled plasmon-phonon modes in semiconductor quantum wires are calculated within the Fermi and Luttinger liquid theories. The coupling of electrons to bulk longitudinal optical phonons without dispersion and to acoustic phonons via deformation potential with a linear dispersion are considered. Using the dielectric formalism, a unified picture of the collective coupled plasmon-phonon modes is presented. Considerable differences between the predictions of the Fermi and Luttinger liquid approaches at large wave vector values, which may be observed experimentally, are found.

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.

Les atomes froids dans les réseaux optiques permettent d'avoir un contrôle sans précédent des états a N-corps fortement corrélés. Pour cette raison, ils représentent un excellent outil pour l'implémentation d'un « simulateur quantique », utile pour réaliser de manière expérimentale de nombreux hamiltoniens de systèmes d'intérêt physique. En particulier, ils rendent possible la création de champs de jauge artificiels; ces derniers permettant d'accéder à la physique du magnétisme frustré. Dans ce travail, il s'agit de s'intéresser à la thermodynamique des atomes froids, en abordant ce sujet de manière théorique et numérique. A ce jour, le Monte Carlo quantique est la méthode la plus efficace dans ce domaine. Néanmoins, en raison de ce qu'on appelle le « problème du signe », elle ne peut s'appliquer qu'à une classe restreinte de systèmes, et dont par exemple les systèmes frustrés ne font pas partie. L'intérêt de cette thèse est de développer une nouvelle méthode approximée fondée sur une approche Monte Carlo. La première partie de cette thèse est consacrée à des considérations de nature théorique sur la structure spatiale des corrélations classiques et quantiques. Ces résultats nous permettent de développer, dans une deuxième partie, une approximation nommée « champ moyen quantique ». Celle-ci permet de proposer, dans une troisième partie, une méthode numérique qu'on appelle « Monte Carlo du champ auxiliaire » et qu'on applique à des cas d'intérêt physique, notamment au réseau triangulaire frustré. / Cold atoms in optical lattices offer unprecedented control over strongly correlatedmany-body states. For this reason they represent an excellent tool for the implementation ofa “quantum simulator”, which can be used to realize experimentally several Hamiltonians ofsystems of physical interest. In particular, they enable the engineering of artificial gaugefields, which gives access to the physics of frustrated magnetism. In this work, we study thethermodynamics of cold atoms both from a theoretical and a numerical point of view. Atpresent days, the most effective method used in this field is the quantum Monte Carlo. Butbecause of the so-called “sign problem” it can only be applied to a limited class of systems,which for example do not include frustrated systems. The interest of this thesis is to developof a new approximated method based on a Monte Carlo approach. The first part of this workis dedicated to theoretical considerations concerning the spatial structure of quantum andclassical correlations. These results permit to develop, in the second part, an approximationcalled quantum mean-field. This latter allows to propose, in the third part, a numericalmethod that we call “auxiliary-field Monte Carlo” and that we apply to some systems ofphysical interest, among which the frustrated triangular lattice.

La notion de cohérence, intimement liée à celle de dualité onde-corpuscule, joue un rôle central en mécanique quantique. Lorsque la cohérence quantique s'étend sur plusieurs particules au sein d'un système, la description en termes d'objets individuels devient impossible en raison des corrélations quantiques (ou intrication) qui se développent. Dans ce manuscrit, nous étudions les systèmes à l'équilibre, pour lesquels nous montrons que les fluctuations cohérentes viennent s'ajouter aux fluctuations prédites par des identités thermodynamiques valides pour les systèmes classiques. Au zéro absolu, les fluctuations cohérentes sont les seules à subsister, et nous étudions dans ce cas leur lien avec l'entropie d'intrication. Nous montrons en particulier qu'une hypothèse de température effective modulée spatialement rend compte de la structure de l'intrication au sein d'un système à N corps, et montrons comment cette température peut être extraite des corrélations usuelles. Nos résultats permettent par ailleurs une compréhension affinée des transitions de phase quantiques. Nous montrons par exemple que la transition entre un isolant de Mott bosonique et un superfluide donne lieu à une singularité de l'entropie d'intrication induite par les fluctuations d'amplitude de la phase du condensat. Nous identifions enfin une longueur de corrélation pilotant les lois d'échelles des fluctuations cohérentes au sein de l'éventail critique avoisinant une transition de phase quantique du second ordre, et proposons une ouverture vers les potentielles applications métrologiques de ces fluctuations cohérentes exceptionnellement fortes en nous appuyant sur l'exemple du modèle d'Ising. / The notion of coherence, intimately related to the notion of wave-particle duality, plays a central role in quantum mechanics. When quantum coherence extends over several particles inside a system, the description in terms of individual objects becomes impossible, due to the development of quantum correlations (or entanglement). In this manuscript, we focus on equilibrium systems, for which we show that coherent fluctuations add up to the fluctuations predicted by thermodynamic identities, valid for classical systems only. In the ground state, coherent fluctuations are the only ones to subsist, an in this case we study their relationship with entanglement entropy. We show in particular that an hypothesis of effective temperature, spatially modulated, captures the structure of entanglement in a many-body system, and we show how this temperature can be reconstructed from usual correlation functions. Our results also enable for a refined understanding of quantum phase transitions. We show in particular that the phase transition between a bosonic Mott insulator and a superfluid gives rise to a singularity of entanglement entropy induced by amplitude fluctuations of the phase of the condensate. We finally identify a coherence length governing the scaling behaviour of coherent fluctuations inside the quantum critical region in the finite-temperature vicinity of a quantum critical point, and open novel perspectives for the metrological advantage offered by the exceptional coherence which develops close to quantum critical points, based on the example of the quantum Ising model.

On considère généralement que la fonction d’onde macroscopique décrivant un condensat de paires de fermions possède une phase parfaitement définie et immuable. En réalité, il n’existe que des systèmes de taille finie, préparés à température non nulle ; le condensat possède alors un temps de cohérence fini, même lorsque le système est isolé. Cet effet fondamental, crucial pour les applications qui exploitent la cohérence macroscopique, restait très peu étudié.Dans cette thèse, nous relions le temps de cohérence à la dynamique de phase du condensat, et nous montrons par une approche microscopique que la dérivée temporelle de l’opérateur phase ˆθ0 est proportionnelle à un opérateur potentiel chimique qui inclut les deux branches d’excitations du gaz : celle, fermionique, de brisure des paires et celle, bosonique, de mise en mouvement de leur centre de masse. Pour une réalisation donnée de l’énergie E et du nombre de particules N, la phase évolue aux temps longs comme −2μmc(E,N)t/~ où μmc(E,N) est le potentiel chimique microcanonique ; les fluctuations de E et de N d’une réalisation à l’autre conduisent alors à un brouillage balistique de la phase, et à une décroissance gaussienne de la fonction de cohérence temporelle avec un temps caractéristique ∝ N1/2. En l’absence de telles fluctuations, la décroissance est au contraire exponentielle avec un temps de cohérence qui diverge linéairement en N à cause du mouvement diffusif de ˆθ0 dans l’environnement des modes excités. Nous donnons une expression explicite de ce temps caractéristique à bassetempérature dans le cas d’une branche d’excitation bosonique convexe lorsque les phonons interagissent via les processus 2 ↔ 1 de Beliaev-Landau. Enfin, nous proposons des méthodes permettant de mesurer avec un gaz d’atomes froids chaque contribution au temps de cohérence / It is generally assumed that a condensate of paired fermions at equilibrium is characterized by a macroscopic wavefunction with a well-defined, immutable phase. In reality, all systems have a finite size and are prepared at non-zero temperature ; the condensate has then a finite coherence time, even when the system is isolated. This fundamental effect, crucial for applicationsusing macroscopic coherence, was scarcely studied. Here, we link the coherence time to the condensate phase dynamics, and show using a microscopic theory that the time derivative of the condensate phase operator ˆθ0 is proportional to a chemical potential operator which includes both the fermionic pair-breaking and the bosonic pair-motion excitation branches.For a given realization of the number of particle N and of the energy E, the phase evolves at long times as −2μmc(E,N)t/~ where μmc(E,N) is the microcanonical chemical potential ; fluctuations of N and E from one realization to the other then lead to a ballistic spreading of the phase and to a Gaussian decay of the temporal coherence function with a characteristictime ∝ N1/2. On the contrary, in the absence of energy and number fluctuations, the decay of the temporal coherence function is exponential with a characteristic time scaling as N due to the diffusive motion of ˆθ0 in the environnement created by the excited modes. We give an explict expression of this characteristic time at low temperature in the case where the bosonicbranch is convex and the phonons undergo 2 ↔ 1 Beliaev-Landau process. Finally, we propose methods to measure each contribution to the coherence time using ultracold atoms.

Um neue Halbleiter-Bauelemente zu entwickeln und die Effizienz bereits existierender zu verbessern, müssen neue Materialien erkundet und untersucht werden. Für Anwendungen in Hochleistungselektronik und UV-Optoelektronik ist Ga2O3 mit seiner ultra-weiten Bandlücke von 4.8 eV ein vielversprechender Kandidat. Diese Anwendung haben zu wachsendem Interesse an seinen fundamentalen elektronischen und optischen Eigenschaften geführt. Diese Dissertation präsentiert eine umfassende ab initio-Untersuchung der elektronischen Anregungen in Ga2O3, um zu dem Verständnis dieser fundamentalen Eigenschaften beizutragen. Die Arbeit besteht aus zwei Teilen: Im ersten Teil präsentieren wir eine Vielteilchen-Störungstheorie Methode zur konsistenten Berechnung der neutralen Anregungen von Valenz- und Kernelektronen in kristallinen Halbleitern. Diese ermöglicht die präzise Berechnung von Absorptions- und Streuungsspektren vom optischen bis zum Röntgenbereich. Zusätzlich präsentieren wir einen neuartigen Ausdruck für resonante inelastische Röntgenstreuung (RIXS) innerhalb unseres Vielteilchen-Formalismus, der eine detaillierte Analyse dieser Streuung erlaubt. Mit ausgewählten Beispielen demonstrieren wir das Potential unserer Implementation, die Spektren dieser verschiedenen spektroskopischen Methoden zu berechnen, zu analysieren und zu interpretieren. Im zweiten Teil der Dissertation verwenden wir unsere Methode, um die Anregungen der Valenzelektronen, sowie der Ga 1s-, Ga 2p- und O 1s-Elektronen in Ga2O3 zu berechnen. Wir finden ausgeprägte Unterschiede in den diversen Röntgenabsorptionsspektren von Ga2O3 -Polymorphen, die von der unterschiedlichen lokalen elektronischen Struktur stammen. Wir bestimmen die Zusammensetzung der Valenz- und Kernanregungen und analysieren ihre Signatur in den verschiedenen Absorptions- und Streuungsspektren. Abschließend demonstrieren wir wie RIXS einen zusätzlichen Blickwinkel auf die Valenz- und Kernanregungen und deren Wechselwirkungen ermöglicht. / To develop new semiconductor devices and improve the performance of existing ones, the exploration and understanding of novel materials is required. With an ultra-wide band gap of around 4.8 eV, Ga2O3 is a promising candidate for applications in UV-optoelectronics and power electronics. These applications have led to an increasing interest in its fundamental electronic and optical properties. In this thesis, we present a comprehensive first-principles study of the electronic excitations of Ga2O3 to contribute to the understanding of these fundamental properties. The thesis consists of two parts: In the first part, we present an all-electron many-body perturbation theory (MBPT) approach for consistent calculations of neutral core and valence excitations. It enables accurate calculation of absorption and inelastic scattering spectra in the optical, UV, and x-ray region. While these spectroscopic techniques probe either the valence or core excitations, resonant inelastic x-ray scattering (RIXS) reveals the interplay between the two. We present a novel expression for the RIXS cross section within our all-electron many-body formalism that allows for a detailed analysis of this interplay. We demonstrate the capability of our implementation to compute, analyze, and interpret the different spectroscopic techniques with selected examples of prototypical insulators. In the second part, we apply our approach to study valence excitations, as well as excitations of various core states, i.e. the gallium 1s, gallium 2p, and oxygen 1s states in Ga2O3 . Comparing the core spectra of Ga2O3 polymorphs, we find distinct differences that originate from their local environments. We determine the composition of valence and core excitons, and analyze their signatures in the various absorption and scattering spectra. Finally, we demonstrate how RIXS can be employed to provide a different viewpoint on the core and valence excitations and unravel the interplay between them.

Le problème de la détection et de ladescription des nouveaux états quantiquesmacroscopiques, caractérisées par des propriétésexotiques et non-conventionnelles, estd’importance fondamentale dans la physiquemoderne. Ces états offrent des perspectivesfascinantes dans le domaine de traitementd’information, de simulations quantiques et derecherche des nouveaux types des matériaux.Dans ce travail de thèse nous développons unethéorie qui permet de décrire des phases non conventionnellesdans des systèmes des gazultra-froids dipolaires. Ces systèmes sontactivement étudiés expérimentalement enutilisant des atomes à grand-spins, desmolécules polaires et des excitations dipolairesdans des semi-conducteurs. Nous mettonsl'accent sur la révélation du rôle de l’interactiondipôle-dipôle à long porté.Nous considérons l’effet de rotonization dansun système de gaz des bosons dipolaires «tiltés»aux interactions faibles dans une couchehomogène. Nous prédisons l’effet derotonization pour un gaz de Bose faiblementcorrélé des excitons dipolaires dans une couchede semi-conducteur et nous calculons lediagramme de stabilité. Ensuite, nousconsidérons des superfluides d’onde-p desfermions identiques dans des réseaux 2D.Finalement, nous faisons une discussion sur unautre état superfluide intéressant des moléculespolaires fermioniques, qui devrait apparaitredans des systèmes bicouches. / The problem of revealing anddescribing novel macroscopic quantum statescharacter- ized by exotic and non-conventionalproperties is of fundamental importance formodern physics. Such states offer fascinatingprospects for potential applications in quantumin- formation processing, quantum simulation,and material research. In the present Thesis wedevelop a theory for describing nonconventionalphases of ultracold dipolar gases.The related systems of large-spin atoms, polarmolecules, and dipolar excitons in semiconductorsare actively studied in experiments.We put the main emphasis on revealing the roleof the long-range character of the dipole-dipoleinteraction.We consider the effect of rotonization for a 2Dweakly interacting gas of tilted dipolar bosonsin a homogeneous layer. We predict the effectof rotonization for a weakly correlated Bosegas of dipolar excitons in a semiconductorlayer and calculate the stability diagram. Wethen consider p-wave superfluids of identicalfermions in 2D lattices. Finally, we discussanother interesting novel superfluid offermionic polar molecules