Diese Dissertation widmet sich der theoretischen Beschreibung ultrakalter Atome in einem optischen Einschluss. Das Hauptaugenmerk liegt hierbei auf inelastischen Resonanzen, die durch die Kopplung von Schwerpunkts- und Relativbewegung durch Anharmonizitäten im externen Potenzial Zustande kommen, der Entwicklung einer Methode zur theoretischen Beschreibung von ultrakalten Wenigteilchensystemen in einem vielseitigen Einschlusspotenzial und der Quantensimulation von Attosekundenphysik mit ultrakalten Atomen. / This thesis aims for a theoretical description of ultracold trapped atoms. The main focus are resonance phenomena due to the coupling of center-of-mass and relative motion, the development of a theoretical approach to treat ultracold few-body systems in versatile trap potentials, and the quantum simulation of attosecond physics with ultracold atoms.

Les systèmes quantiques à N corps en interaction sont au cœur des problèmes actuels de la recherche en physique quantique. La compréhension de tels systèmes est un enjeu crucial pour le développement des connaissances en physique de la matière condensée. De nombreux efforts de recherche visent à la construction d'un « simulateur quantique » : une plateforme permettant de modéliser, grâce à un système quantique bien contrôlé, un système quantique dont l'accès expérimental est difficile. Les fortes interactions dipolaires entre atomes de Rydberg représentent un objet d'étude choix pour ce type de problème. Nous présentons dans le présent manuscrit une étude des conditions d'excitation d'un nuage dense d'atomes de Rydberg en interaction, permise par le dispositif expérimental dont nous disposons, qui mêle les techniques de piégeage et de refroidissement d’atomes sur puce avec les techniques de manipulation des niveaux de Rydberg. Les résultats de cette étude nous permettent de formuler une proposition expérimentale complète de développement d'un simulateur quantique fondé sur le piégeage d'atomes de Rydberg circulaires. Le simulateur que nous proposons est très prometteur, grâce à sa flexibilité et aux longs temps de simulation qu’il permettrait. Nous terminons ce manuscrit par la description détaillée de la première étape sur le chemin vers ce simulateur : l'excitation d’atomes de Rydberg circulaires sur puce. / Interacting many-body quantum systems are at the heart of contemporary research in quantum physics. The understanding of such systems is crucial to the development of condensed-matter physics. Many research efforts aim at building a "quantum simulator": a platform which allows to model a hard-to-access quantum system with a more controllable one. Ensembles of Rydberg atoms, thanks to their strong dipolar interactions, make for an excellent system to study many-body quantum physics. We present here a study of the excitation of a dense cloud of interacting Rydberg atoms. This study was conducted on an experimental setup mixing on-chip cold atoms techniques with Rydberg atoms manipulation techniques. The result of this study leads us to make a full-fledged proposal for the realisation of a quantum simulator, based on trapped circular Rydberg atoms. The proposed simulator is particularly promising due to its flexibility and to the long simulation times for which it would allow. We conclude this manuscript with a detailed description of the first experimental step towards building such a simulator: the on-chip excitation of circular Rydberg atoms.

Les atomes neutres sont des candidats prometteurs pour la réalisation et l’étude d’états intriqués à quelques dizaines de particules. Pour générer de tels états, une approche consiste à utiliser le mécanisme de blocage dipolaire résultant des fortes interactions dipôle-dipôle entre atomes de Rydberg.Suivant cette approche, cette thèse présente la conception et la caractérisation d’un dispositif expérimental permettant de manipuler des atomes de 87Rb individuels piégés dans des pinces op- tiques microscopiques, et à les exciter vers des états de Rydberg. Un environnement électrostatique stable et des électrodes de contrôle permettent une manipulation fine de ces états. Avec deux pinces optiques séparées de quelques microns, nous démontrons le blocage de Rydberg entre deux atomes, et nous observons leur excitation collective.Enfin, en opérant en régime de blocage partiel, nous développons une méthode permettant de mesurer l’interaction de van der Waals ∆E = C6 /R6 entre deux atomes séparés par une distance R contrôlée. Les coefficients C6 obtenus pour différents états de Rydberg sont en bon accord avec des calculs théoriques ab initio, et nous observons l’augmentation spectaculaire de l’interaction en fonction du nombre quantique principal n de l’état de Rydberg. / Neutral atoms are promising candidates for the realization of entangled states involving up to a few tens of particles. To generate such states, one approach consists in using the dipole blockade mechanism, which results from the strong dipole-dipole interactions between Rydberg atoms.Following this approach, this thesis describes the design and the characterization of an experimental apparatus allowing to manipulate single 87Rb atoms trapped in microscopic optical tweezers, and to excite them towards Rydberg states. A stable electrostatic environment and controlled electrodes enable the fine manipulation of these states. Using two optical tweezers separated by a few microns, we demonstrate the Rydberg blockade between two single atoms, and we observe their collective excitation.Finally, by operating in the partial blockade regime, we develop a method allowing to measure the van der Waals interaction ∆E = C6 /R6 between two atoms separated by a controlled distance R. The C6 coefficients obtained for various Rydberg states agree well with ab initio theoretical calculations, and we observe the dramatic increase of the interaction with the principal quantum number n of the Rydberg state.

Cette thèse étudie deux modèles de calcul: les marches quantiques (QW) et les automates cellulaires quantiques (QCA), en vue de les appliquer en simulation quantique. Ces modèles ont deux avantages stratégiques pour aborder ce problème: d'une part, ils constituent un cadre mathématique privilégié pour coder la description du système physique à simuler; d'autre part, ils correspondent à des architectures expérimentalement réalisables.Nous effectuons d'abord une analyse des QWs en tant que schéma numérique pour l'équation de Dirac, en établissant leur borne d'erreur globale et leur taux de convergence. Puis nous proposons une notion de transformée de Lorentz discrète pour les deux modèles, QW et QCA, qui admet une représentation diagrammatique s'exprimant par des règles locales et d'équivalence de circuits. Par ailleurs, nous avons caractérisé la limite continue d'une grande classe de QWs, et démontré qu'elle correspond à une classe d'équations aux dérivées partielles incluant l'équation de Dirac massive en espace-temps courbe de $(1+1)$-dimensions.Finalement, nous étudions le secteur à deux particules des automates cellulaires quantiques. Nous avons trouvé les conditions d'existence du spectre discret (interprétable comme une liaison moléculaire) pour des interactions à courte et longue portée, à travers des techniques perturbatives et d'analyse spectrale des opérateurs unitaires. / This thesis is devoted to the development of two well-known models of computation for their application in quantum computer simulations. These models are the quantum walk (QW) and quantum cellular automata (QCA) models, and they constitute doubly strategic topics in this respect. First, they are privileged mathematical settings in which to encode the description of the actual physical system to be simulated. Second, they offer an experimentally viable architecture for actual physical devices performing the simulation.For QWs, we prove precise error bounds and convergence rates of the discrete scheme towards the Dirac equation, thus validating the QW as a quantum simulation scheme. Furthermore, for both models we formulate a notion of discrete Lorentz covariance, which admits a diagrammatic representation in terms of local, circuit equivalence rules. We also study the continuum limit of a wide class of QWs, and show that it leads to a class of PDEs which includes the Hamiltonian form of the massive Dirac equation in (1+1)-dimensional curved spacetime.Finally, we study the two particle sector of a QCA. We find the conditions for the existence of discrete spectrum (interpretable as molecular binding) for short-range and for long-range interactions. This is achieved using perturbation techniques of trace class operators and spectral analysis of unitary operators.

Light-harvesting in nature is known to work differently than conventional man-made solar cells. Recent studies found electronic excitations, delocalised over several chromophores, and a soft, vibrating structural environment to be key schemes that might protect and direct energy transfer yielding increased harvest efficiencies even under adversary conditions. Unfortunately, testing realistic models of noise assisted transport at the quantum level is challenging due to the intractable size of the environmental wave function. I developed a powerful tree tensor network states (TTNS) method that finds an optimally compressed explicit representation of the combined electronic and vibrational quantum state. With TTNS it is possible to simulate exciton-phonon quantum dynamics from small molecules to larger complexes, modelled as an open quantum system with multiple bosonic environments. After benchmarking the method on the minimal spin-boson model by reproducing ground state properties and dynamics that have been reported using other methods, the vibrational quantum state is harnessed to investigate environmental dynamics and its correlation with the spin system. To enable simulations of realistic non-Born-Oppenheimer molecular quantum dynamics, a clustering algorithm and novel entanglement renormalisation tensors are employed to interface TTNS with ab initio density functional theory (DFT). A thereby generated model of a pentacene dimer containing 252 vibrational normal modes was simulated with TTNS reproducing exciton dynamics in agreement with experimental results. Based on the environmental state, the (potential) energy surfaces, underlying the observed singlet fission dynamics, were calculated yielding unprecedented insight into the super-exchange mediated avoided crossing mechanism that produces ultrafast and high yield singlet fission. This combination of DFT and TTNS is a step towards large scale material exploration that can accurately predict excited states properties and dynamics. Furthermore, application to biomolecular systems, such as photosynthetic complexes, may give valuable insights into novel environmental engineering principles for the design of artificial light-harvesting systems.

Le formalisme des états graphes consiste à modéliser des états quantiques par des graphes. Ce formalisme permet l'utilisation des notions et des outils de théorie des graphes (e.g. flot, domination, méthodes probabilistes) dans le domaine du traitement de l'information quantique. Ces dernières années, cette modélisation combinatoire a permis plusieurs avancées décisives, notamment (i) dans la compréhension des propriétés de l'intrication quantique (ii) dans l'étude des modèles de calcul particulièrement prometteurs en terme d'implémentation physique, et (iii) dans l'analyse et la construction de protocoles de cryptographie quantique. L'objectif de cette thèse est d'étudier les propriétés graphiques émergeant des problématiques d'informatique quantique, notamment pour la simulation quantique. En particulier, l'étude des propriétés de causalité et de localité des états graphes, en étendant par exemple la notion existante de flot de causalité à une notion intégrant des contraintes de localité, permettrait d'ouvrir de nouvelles perspectives pour la simulation de systèmes quantiques à l'aide d'états graphes. Des connections formelles avec les automates cellulaires quantiques bruités pourront également émerger de cette étude. / Graph States formalism consist in using graphs to model quantum states. This formalism allows us to use notion and tools of graph theory (e.g. flow, domination, probabilistic methods) in quantum information processing. Last years, this combinatorial modelisation had lead to many decisiv breakthroughs, in particular (i) in the comprehension of the quantum entranglement properties (ii) in very promising in term of physical implementation quantum calculus model, and (iii) in the analysis and construction of quantum cryptography protocols. The goal of this thesis is to study the graphic properties emerging of those quantum information processing problematics, especially for quantum simulation. In particular, the properties of causality and locality in graph states, by extanding for exemple the existing notion of causality flows to a notion integring the locality constraints, would allow new perspectives for the quantum system simulation using graphs states. Formal connections with noisy quantum cellular automata would emerge from this study.

Quantum simulations, where controllable quantum systems are used to simulate other quantum systems, originally proposed by Richard Feynman, are one of the most remarkable applications of quantum information science. Compared to computation, quantum simulations require much less number of qubits for the m to be practical. In the work described in this thesis, we have performed a few quantum simulations of small quantum systems using Nuclear Magnetic Resonance(NMR) techniques. These simulations have been used to experimentally demonstrate the underlying interesting quantum protocols. All the experiments presented have been carried out using liquid-state or liquid crystal NMR. Numerical pulse optimization techniques have been utilized in some of the experiments, to achieve better control over the spin systems. The first chapter contains “Introduction” to quantum information processing, NMR, and numerical pulse optimization techniques. In chapter 2, we describe quantum simulation of a 3-spin Heisenberg-XY spin chain having only nearest neighbour interactions. Recently, spin chains having pre-engineered short-range interactions have been proposed to efficiently transfer quantum information between different parts of a quantum information processor. Other important proposals involving these spin chains include generating entangled states and universal quantum computation. However, such engineered interactions do not occur naturally in any system. In such a scenario, the experimental viability of these proposals can be tested by simulating the spin chains in other controllable quantum systems. In this work, we first theoretically study the time evolution of bipartite and tripartite entanglement measures for a 3-spin open ended XY spin chain. Then, by simulating the XY interactions in a 3-spin nuclear spin system, we experimentally generate, (i)a bipartite maximally(pseudo-)entangled state(Bell state) between end qubits, and(ii) multipartite(pseudo-)entangled states(Wand GHZ states),starting from separable pseudo-pure states. Bell state has been generated by using only the natural unitary evolution of the XY spin chain. W-state and GHZ-state have been generated by applying a single-qubit rotation to the second qubit, and a global rotation of all the three qubits respectively after the unitary evolution of the spin chain. In chapter 3, we simulate a 3-spin quantum transverse Ising spin system in a triangular configuration, and show that multipartite quantum correlations can be used to distinguish between the frustrated and non-frustrated regimes in the ground state of this spin system. The ground state of the spin system has been prepared by using adiabatic state preparation method. Gradient ascent pulse engineering technique has been utilized to efficiently realize the adiabatic evolution of the spin system. To analyse the experimental ground state of the system, we employ two different multipartite quantum correlation measures, generated from monogamy studies of bipartite quantum correlations. Chapter 4 contains a digital quantum simulation of the mirror inversion propagator corresponding to the time evolution of an XY spin chain. This simulation has been used to experimentally demonstrate the mirror inversion of quantum states, proposed by Albanese et al.[Phys.Rev.Lett.93,230502(2004)], by which entangled states can be transferred from one end of the chain to the other end. The experiments have been performed in a 5-qubit dipolar coupled nuclear spin system. For simulation, we make use of the recently proposed unitary operator decomposition algorithm along with the numerical pulse optimization techniques, which assisted in achieving high experimental fidelities. Chapter 5 contains a digital quantum simulation of the unitary propagator of a transverse Ising spin chain, which has been used to experimentally demonstrate the perfect state transfer protocol of Di Franco et al. [Phys.Rev.Lett.101,230502(2008)]. The importance of this protocol arises due to the fact that it achieves perfect state transfer from one end of the chain to the other end without the necessity of initializing the intermediate spins of the chain, whereas most of the previously proposed protocols require initialization. The experiments have been performed in a 3-spin nuclear spin system. The simulation has also been used to demonstrate the generation of a GHZ state.

<p>Bose-Einstein condensates (BECs) in light-induced synthetic gauge fields and spaces can provide a highly-tunable platform for quantum simulations. Chapter 1 presents a short introduction to the concepts of BECs and our BEC machine. Chapter 2 introduces some basic ideas of how to use light-matter interactions to create synthetic gauge fields and spaces for neutral atoms. Three main research topics of the thesis are summarized below.</p> <p>Chapter 3: Recently, using bosonic quasiparticles (including their condensates) as spin carriers in spintronics has become promising for coherent spin transport over macroscopic distances. However, understanding the effects of spin-orbit (SO) coupling and many-body interactions on such a spin transport is barely explored. We study the effects of synthetic SO coupling (which can be turned on and off, not allowed in usual materials) and atomic interactions on the spin transport in an atomic BEC.</p> <p>Chapter 4: Interplay between matter and fields in physical spaces with nontrivial geometries can lead to phenomena unattainable in planar spaces. However, realizing such spaces is often impeded by experimental challenges. We synthesize real and curved synthetic dimensions into a Hall cylinder for a BEC, which develops symmetry-protected topological states absent in the planar counterpart. Our work opens the door to engineering synthetic gauge fields in spaces with a wide range of geometries and observing novel phenomena inherent to such spaces.</p> <p>Chapter 5: Rotational properties of a BEC are important to study its superfluidity. Recent studies have found that SO coupling can change a BEC's rotational and superfluid properties, but this topic is barely explored experimentally. We study rotational dynamics of a SO-coupled BEC in an effective rotating frame induced by a synthetic magnetic field. Our work may allow for studying how SO coupling modify a BEC's rotational and superfluid properties.</p> <p>Chapter 6 presents some possible future directions.</p>

量子擾動及挫折性兩者均可破壞絕對零溫的磁序，為近代凝態物 理關注的有趣現象。在外加橫場下的三角晶格易辛反鐵磁兼具量子臨 界現象(quantum criticality)及幾何挫折性，可謂量子磁性物質之一典 範理論模型。本論文利用平衡態及非平衡態量子蒙地卡羅(quantum Monte Carlo)方法探測三角晶格易辛反鐵磁之量子相變，其界定零溫 時無磁性的順磁態及具 Z6 對稱破缺的有序態(所謂時鐘態)。這裡的 量子蒙地卡羅方法為運用算符的零溫投射(zero-temperature projector) 及隨機序列展開(stochastic series expansion)演算法。在非平衡模擬 中，我們分別沿降溫過程及量子絕熱過程逼近量子相變點，藉此我們 得到動力學指數，及其它相關臨界指數。 / The destruction of magnetic long-range order at absolute zero temperature arising from quantum fluctuations and frustration is an interesting theme in modern condensed-matter physics. The triangular lattice Ising antiferromag- net in a transverse field provides a playground for the study of the combined effects of quantum criticality and geometrical frustration. In this thesis we use quantum Monte Carlo methods both in equilibrium and non-equilibrium setups to study the properties of the quantum critical point in the triangular lattice antiferromagnet, which separates a disordered paramagnetic state and an ordered clock state exhibiting Z6 symmetry breaking; The methods are based on a zero-temperature projector algorithm and the stochastic series ex- pansion algorithm. For the non-equilibrium setups, we obtain the dynamical exponent and other critical exponents at the quantum critical point approached by slowly decreasing temperature and through quantum annealing.

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.