Cette thèse présente différentes études sur la formation et la détection de molécules froides. Différents états moléculaires de grandes élongations, pour la molécule Cs2, sont étudié par spectroscopie de photoassociation et d'ionisation. Ces différentes études ont permis d'affiner notre compréhension des mécanismes de photoassociation d'atomes froids formant des molécules dans l'état fondamental triplet (a 3Σu+).<br />Une détection non sélective a été développée, pour la recherche de mécanismes de formation de molécules froides dans l'état fondamental singulet avec peu de vibration. Avec cette nouvelle détection, un nouveau mécanisme de formation de molécules par photoassociation d'atomes froids de césium a été trouvé. Celui-ci permet de former efficacement des molécules dans une distribution de niveaux avec très peu de vibration dans l'état fondamental (X 1Σg+).<br />En utilisant un laser femtoseconde (large spectralement) façonné, un refroidissement vibrationnel des molécules a été démontré, permettant la formation de molécules froides sans vibrations. Le laser femtoseconde, permet d'exciter les nombreux niveaux vibrationnels, créés par photoassociation, il réalise ainsi un pompage optique des molécules. Le laser est façonné de manière à rendre l'état de vibration zéro, noir pour ce laser, et ainsi accumuler toutes les molécules vers ce seul état. <br />Ce résultat est également simulé par un model théorique simple. Cette simulation permet de généraliser l'idée au refroidissement de la rotation des molécules. <br /><br />Une partie (résumée) présente, en s'appuyant sur les différents articles publiés, les études sur les interactions dipôle-dipôle, à grandes portées, entre atomes de Rydberg.

We present an efficient method to compute the electrostatic fields, torques and forces in dipolar systems, which is based on the fast Fourier transform for nonequispaced data (NFFT). We consider 3d-periodic, 2d-periodic, 1d-periodic as well as 0d-periodic (open) boundary conditions. The method is based on the corresponding Ewald formulas, which immediately lead to an efficient algorithm only in the 3d-periodic case. In the other cases we apply the NFFT based fast summation in order to approximate the contributions of the nonperiodic dimensions in Fourier space. This is done by regularizing or periodizing the involved functions, which depend on the distances of the particles regarding the nonperiodic dimensions. The final algorithm enables a unified treatment of all types of periodic boundary conditions, for which only the precomputation step has to be adjusted.

SENA FILHO, Roberto Ferreira. Teoria microscópica de ondas de spin em nanofios magnéticos. 2007. 74 f. Dissertação (Mestrado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2007. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-05-22T19:45:31Z No. of bitstreams: 1 2007_dis_rfsenafilho.pdf: 3612063 bytes, checksum: 5cbe75be9b4bf3c77cd9b1136fad2a2a (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-05-22T19:46:04Z (GMT) No. of bitstreams: 1 2007_dis_rfsenafilho.pdf: 3612063 bytes, checksum: 5cbe75be9b4bf3c77cd9b1136fad2a2a (MD5) / Made available in DSpace on 2015-05-22T19:46:04Z (GMT). No. of bitstreams: 1 2007_dis_rfsenafilho.pdf: 3612063 bytes, checksum: 5cbe75be9b4bf3c77cd9b1136fad2a2a (MD5) Previous issue date: 2007 / The dynamical behavior of spins in magnetic materials is affected by its geometry and dimensionality. One can find several new results in the literature exploiting the magnetic properties of low dimension systems with different geometries, since the development of new devices such as: nanosensors, high density magnetic storage, etc., is closely related to new geometries. In this piece of work, we study the propagation of spin waves on cylindrical magnetic nanowires described by a microscopic theory through the Heisenberg Hamiltonian, where we consider the spins fixed at the sites lattice and the transversal section of the wire is hexagonal. Our model takes into account the exchange interaction between the spins that can be ferromagnetic or antifferomagnetic, the interaction of an external field with the spins (Zeeman interaction), anisotropic interactions due to a preferred direction of magnetization, and finally dipole-dipole interactions. The spins are described by boson operators through Holstein-Primakoff representation. The equations of motion for the spins are written in terms of these operators and translational symmetry in a preferential direction allows us to calculate several excitations spectra. / O comportamento dinâmico de spins em materiais magnéticos é influenciado pela geometria que eles apresentam. Além disso, outro aspecto relevante é a dimensionalidade do sistema. Trabalhos recentes comprovam o interesse do estudo das propriedades magnéticas em sistemas de baixa dimensionalidade, que é devido em grande parte as aplicações tecnológicas, tais como: nanosensores, gravadores magnéticos de alta densidade, dispositivos magneto-eletrônicos, etc. Neste trabalho estudamos a propagação de ondas de spin em nanofios magnéticos cilíndricos, onde a abordagem é feita utilizando teoria microscópica, através do Hamiltoniano de Heisenberg, em que os spins são considerados fixos nos sítios da rede e cuja geometria da seção transversal dos cilindros é hexagonal. Entre as interações magnéticas estudadas consideramos: a interação de troca que pode ser ferromagnética se os primeiros vizinhos dos spins estão numa configuração paralela, ou antiferromagnética se estiverem antiparelelos; a interação Zeeman que é devido ao campo magnético externo aplicado ao sistema; a interação de Anisotropia, esta sendo responsável pela direção de magnetização preferida que diversos sistemas magnéticos reais apresentam e a interação dipolar de natureza magnetostática, presente em todos os materiais. O formalismo leva em consideração a dependência espacial dos spins no sistema, onde os operadores de spin do hamiltoniano são escritos em termos de operadores bosônicos de criação e aniquilação através da Representação de Holstein-Primakoff. Em seguida, aproveitando-se da simetria translacional em uma direção devido a periodicidade da rede, realizamos a transformada de Fourier para estes operadores fornecendo um sistema de equações matriciais no espaço dos vetores de onda. A partir desse sistema de equações obtemos vários espectros de excitação como: a relação de dispersão para as ondas de spin, que é o gráfico onde mostra como a frequência de ondas de spin varia em função do vetor de onda e a variação da energia do sistema com o campo aplicado.

Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico / O comportamento dinÃmico de spins em materiais magnÃticos à influenciado pela geometria que eles apresentam. AlÃm disso, outro aspecto relevante à a dimensionalidade do sistema. Trabalhos recentes comprovam o interesse do estudo das propriedades magnÃticas em sistemas de baixa dimensionalidade, que à devido em grande parte as aplicaÃÃes tecnolÃgicas, tais como: nanosensores, gravadores magnÃticos de alta densidade, dispositivos magneto-eletrÃnicos, etc. Neste trabalho estudamos a propagaÃÃo de ondas de spin em nanofios magnÃticos cilÃndricos, onde a abordagem à feita utilizando teoria microscÃpica, atravÃs do Hamiltoniano de Heisenberg, em que os spins sÃo considerados fixos nos sÃtios da rede e cuja geometria da seÃÃo transversal dos cilindros à hexagonal. Entre as interaÃÃes magnÃticas estudadas consideramos: a interaÃÃo de troca que pode ser ferromagnÃtica se os primeiros vizinhos dos spins estÃo numa configuraÃÃo paralela, ou antiferromagnÃtica se estiverem antiparelelos; a interaÃÃo Zeeman que à devido ao campo magnÃtico externo aplicado ao sistema; a interaÃÃo de Anisotropia, esta sendo responsÃvel pela direÃÃo de magnetizaÃÃo preferida que diversos sistemas magnÃticos reais apresentam e a interaÃÃo dipolar de natureza magnetostÃtica, presente em todos os materiais. O formalismo leva em consideraÃÃo a dependÃncia espacial dos spins no sistema, onde os operadores de spin do hamiltoniano sÃo escritos em termos de operadores bosÃnicos de criaÃÃo e aniquilaÃÃo atravÃs da RepresentaÃÃo de Holstein-Primakoff. Em seguida, aproveitando-se da simetria translacional em uma direÃÃo devido a periodicidade da rede, realizamos a transformada de Fourier para estes operadores fornecendo um sistema de equaÃÃes matriciais no espaÃo dos vetores de onda. A partir desse sistema de equaÃÃes obtemos vÃrios espectros de excitaÃÃo como: a relaÃÃo de dispersÃo para as ondas de spin, que à o grÃfico onde mostra como a frequÃncia de ondas de spin varia em funÃÃo do vetor de onda e a variaÃÃo da energia do sistema com o campo aplicado. / The dynamical behavior of spins in magnetic materials is affected by its geometry and dimensionality. One can find several new results in the literature exploiting the magnetic properties of low dimension systems with different geometries, since the development of new devices such as: nanosensors, high density magnetic storage, etc., is closely related to new geometries. In this piece of work, we study the propagation of spin waves on cylindrical magnetic nanowires described by a microscopic theory through the Heisenberg Hamiltonian, where we consider the spins fixed at the sites lattice and the transversal section of the wire is hexagonal. Our model takes into account the exchange interaction between the spins that can be ferromagnetic or antifferomagnetic, the interaction of an external field with the spins (Zeeman interaction), anisotropic interactions due to a preferred direction of magnetization, and finally dipole-dipole interactions. The spins are described by boson operators through Holstein-Primakoff representation. The equations of motion for the spins are written in terms of these operators and translational symmetry in a preferential direction allows us to calculate several excitations spectra.

Des atomes individuels piégés dans des matrices de pinces optiques et excités vers des états de Rydberg forment une plateforme expérimentale prometteuse pour la simulation quantique de modèles de spins. Lors de cette thèse, nous avons d’abord résolu le problème du chargement aléatoire des pièges, seulement 50 % d’entre eux étant chargés avec un atome. Nous avons développé une technique pour préparer des matrices 2D, puis 3D, d’atomes de 87Rb en les déplaçant un par un avec une pince optique mobile contrôlée par ordinateur. Nous avons ensuite réalisé le modèle d’Ising en excitant de manière cohérente les atomes depuis leur état électronique fondamental vers un niveau de Rydberg. Après avoir trouvé un régime optimal où l’interaction dipolaire entre deux atomes de Rydberg se réduit à une énergie de van der Waals, nous avons tenté de préparer adiabatiquement l’état de Néel qui minimise l’énergie d’interaction. Nous avons montré que l’efficacité de préparation étaitlimitée par la décohérence induite par les lasers d’excitation. Nous avons ensuite utilisé un autre régime d’interaction, le couplage dipolaire résonant, pour étudier des modèles de spins de type XY, dont le modèle Su-Schrieffer-Heeger, connu pour sa phase fermionique topologique protégée par une symétrie chirale. Ici, nous avons remplacé les fermions par des particules effectives de type `boson de cœur dur’, ce qui modifie les propriétés de cette phase. Nous avons d’abord retrouvé les propriétés à une particule, comme l’existence d’états de bords à énergie nulle. Nous avons ensuite préparé l’état fondamental à N corps pour un remplissage moitié, et observé sa dégénérescence causée par les états de bords, même en présence d’une perturbation qui lèverait cette dégénérescence dans le cas fermionique. Nous avons expliqué ce résultat par l’existence d’une symétrie plus générale, qui protège la phase bosonique. / Single atoms trapped in arrays of optical tweezers and excited to Rydberg states are a promising experimental platform for the quantum simulation of spin models. In this thesis, we first solved a long-standing challenge to this approach caused by the random loading of the traps, with only 50% of them filled with single atoms. We have engineered a robust and easy-to-use method to assemble perfectly filled two-dimensional arrays of 87Rb atoms by moving them one by one with a moveable optical tweezers controlled by computer, a technique further enhanced to trap, image and assemble three-dimensional arrays. We then implemented the quantum Ising model by coherently coupling ground-state atoms to a Rydberg level. After finding experimental parameters where the dipole-dipole interaction takes the ideal form of a van der Waals shift, we performed adiabatic preparation of the Néel state. We showed that the coherence time of our excitation lasers limited the efficiency of this technique. We then used a different type of interaction, a resonant dipolar coupling, to implement XY spin models and notably the Su-Schrieffer-Heeger model, known for its fermionic topological phase protected by the chiral symmetry. Here, we used effective hard-core bosons, which modify the properties of the topological phase. We first recovered known properties at the single particle level, such as the existence of localized zero-energy edge-states. Then, preparing the many-body ground state at half-filling, we observed a surprising robustness of its four-fold degeneracy upon applying a perturbation. This result was explained by the existence of a more general symmetry protecting the bosonic phase.

No description available.

Cette thèse porte sur l’étude des interactions dipôle-dipôle entre des atomes de Rydberg froids formés au sein d'un jet supersonique, en particulier sur l'étude des transitions Landau-Zener autour d'une résonance de Förster dans des sytèmes de paires d'atomes de Rydberg. L'adiabaticité de la transition dépend de la distance entre les atomes de la paire et est contrôlée par l'application d'un champ électrique homogène dépendant du temps. L'étude des processus binaires, non collisionnels et dont l'efficacité est contrôlé par l'expérimentateur, permet de sonder l'environnement de chaque atome et constitue une mesure de la distribution de plus proches voisins. Nous en déduisons une méthode originale de mesure directe et précise de la densité d'un gaz de Rydberg. Cette méthode ne nécessite ni la connaissance du nombre d'atomes de Rydberg ni celle du volume du gaz. Après un passage adiabatique de paire, les atomes de Rydberg constituant cette paire se trouvent dans un état intriqué. Nous proposons une méthode pour prouver leur intrication, fondée sur la mesure de la fluctuation quantique au cours d'oscillations de Rabi entre des états de paire. / This thesis deals with the study of dipole-dipole interaction between Rydberg atoms, in particular of Landau-Zener transitions around a Förster resonance for Rydberg atoms pairs. The adiabaticity of the transition depends of the interatomic distance and is controlled by a time-dependant electric field. The adiabatic transition efficiency is the control knob to probe the nearest neighbour distribution. We infer a new and original method to measure the density of a gas very accurately by probing the nearest neighbour distibution in the gas, which depends parametrically on its density. Such adiabatic transitions should leave the pair of Rydberg atoms in an entangled state. We investigated how quantum fluctuations could reveal the atom entanglement, in two-atom Rabi oscillation measurements.

Made available in DSpace on 2017-07-24T19:38:03Z (GMT). No. of bitstreams: 1 Engelbert de Souza Folkuenig.pdf: 8804704 bytes, checksum: 956aed781c64725afe3d6dc23b53947c (MD5) Previous issue date: 2010-05-10 / Several electrochemical processes, such as electrocatalysis of organic substrates, make use of mediators. One of the mediators is the most commonly used anion methanesulfonate, CH3SO3, which has several advantages for such use, and chemical stability considered one of them. However, experimental studies indicate the possibility of this compound suffer the adsorption and decomposition on platinum electrodes. To get an understanding at the molecular level these processes, computer simulations were performed with the aid of the semi-empirical PM6. The cluster approach was used in the modeling of platinum surfaces with crystallographic orientations (111) and (100). The symmetries of most stable adsorption calculated for the anion in these areas correspond to the experimental data: C3V symmetry in (111) surface and C1 in (100) surface. To simulate the potential applied to the electrode, external electric fields with a positive sign and perpendicular to the surface of the clusters were applied. Changes in the lengths and angles of bonds adsorbed anion, as well as its values of dipole moment were observed. The infrared spectra of the systems anion-clusters were calculated and the values for the Stark tunning rate (Δstark) of mode δs CH3 were compared with the experimental value. Both for the free anion and for systems where the anion is adsorbed, it was found that the values of Δstark assumed negative values (indicating that the frequency of the vibrational mode δs CH3 diminished with increasing external eletric field), opposite to the experimental positive value (frequency mode δs CH3 increases with the increase in potential). Only with the addition of water molecules in the systems studied, in order to simulate the aqueous solvent is that the values of Δstark started to assume a positive value. The comparison showed the importance of the presence of water molecules in the simulation of an electrochemical system and prompted a detailed analysis of the frontier orbitals involved in this process. It was found that the dipole-dipole coupling between water molecules and the adsorbed anion is responsible for the Stark effect, while the electrostatic interactions between various molecules adsorbed anion affect the intensity of the absorption band mode δs CH3 in the spectra calculated. In (100) surfaces, the joint action of external field and water molecules, lead the anion molecule to adopt the adsorption geometries more inclined to systems without water molecules, indicating that this may be an important factor in explaining the greater reactivity of the anion on the surface. / Vários processos eletroquímicos, como por exemplo a eletrocatálise de substratos orgânicos, fazem uso de mediadores. Um dos mediadores mais utilizados é o ânion metanossulfonato, CH3SO3¯, que apresenta várias vantagens para tal uso, sendo a estabilidade química considerada uma delas. No entanto, estudos experimentais apontam para a possibilidade desse ânion sofrer processos de adsorção e decomposição em eletrodos de platina. Para se obter uma compreensão em nível molecular desses processos, simulações computacionais foram efetuadas com auxílio do método semi-empírico PM6. A aproximação de cluster foi utilizada na modelagem de superfícies de platina com orientações cristalográficas (111) e (100). As simetrias de adsorção mais estáveis calculadas para o ânion nessas superfícies correspondem aos dados experimentais: simetria C3v em superfície (111) e C1 em superfície (100). Para simular o potencial aplicado ao eletrodo, campos elétricos externos de sinal positivo e perpendiculares à superfície dos clusters foram aplicados. Alterações nos comprimentos e ângulos de ligações do ânion adsorvido, bem como em seus valores de momento dipolar foram observados. Os espectros de infravermelho dos sistemas ânion-clusters foram calculados e os valores para a taxa de variação Stark (Δstark) do modo δs CH3 foram comparados com o valor experimental. Tanto para o ânion livre quanto para os sistemas onde o ânion se encontra adsorvido, verificou-se que os valores de Δstark assumiam valores negativos (indicando que a frequência vibracional do modo δs CH3 diminuía com o aumento da intensidade do campo externo), ao contrário do valor experimental, positivo (frequência do modo δs CH3 aumenta com o aumento do potencial). Apenas com a adição de moléculas de água aos sistemas estudados, de modo a simular o solvente aquoso, é que os valores de Δstark passaram a assumir um valor positivo. Essa comparação revelou a importância da presença de moléculas de água na simulação de um sistema eletroquímico e motivou uma análise pormenorizada dos orbitais de fronteira envolvidos nesse processo. Verificou-se que a interação dipolo-dipolo entre as moléculas de água e o ânion adsorvido é o responsável pelo efeito Stark, enquanto as interações eletrostáticas entre várias moléculas do ânion adsorvidas afetam a intensidade da banda de absorção do modo δs CH3 nos espectros calculados. Nas superfícies (100), a ação conjunta do campo externo e das moléculas de água, levam a molécula do ânion a adotar geometrias de adsorção mais inclinadas em relação aos sistemas sem as moléculas de água, indicando que este pode ser um fator importante para explicar a maior reatividade do ânion sobre esse tipo de superfície.

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.

No description available.