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Exotic order in magnetic systems from Majorana fermionsBennett, Edmund January 2016 (has links)
This thesis explores the theoretical representation of localised electrons in magnetic systems, using Majorana fermions. A motivation is provided for the Majorana fermion representation, which is then developed and applied as a mean-field theory and in the path-integral formalism to the Ising model in transversal-field (TFIM) in one, two and three dimensions, on an orthonormal lattice. In one dimension the development of domain walls precludes long-range order in discrete systems; this is as free energy savings due to entropy outweigh the energetic cost of a domain wall. An argument due to Peierls exists in 2D which allows the formation of domains of ordered spins amidst a disordered background, however, which may be extended to 3D. The forms of the couplings to the bosons used in the Random Phase Analysis (RPA) are considered and an explanation for the non-existence of the phases calculated in this thesis is discussed, in terms of spare degrees of freedom in the Majorana representation. This thesis contains the first known application of Majorana fermions at the RPA level.
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Teoretický popis kolektivních excitací jader / Theoretical description of nuclear collective excitationsRepko, Anton January 2016 (has links)
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be described by means of Random Phase Approximation (RPA). The main objective of the present work is to give the RPA formalism for spherically symmetric nuclei, using the techniques of angular-momentum coupling. Various auxiliary topics, such as Hartree-Fock theory, Coulomb integral, center-of-mass corrections and pairing, are treated as well. RPA method is derived also for axially deformed nuclei. The derived formulae are then implemented in the computer code and utilized for calculation of some physical results. After thorough investigation of the precision aspects of the calculation, the following topics are treated as examples: toroidal nature of the low-energy (pygmy) part of the E1 resonance, giant resonances of various multipolarities in deformed nucleus 154Sm, and magnetic dipole (M1) transitions in deformed 50Cr. Powered by TCPDF (www.tcpdf.org)
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Ground and Electronic Excited States from Pairing Matrix Fluctuation and Particle-Particle Random Phase ApproximationYang, Yang January 2016 (has links)
<p>The accurate description of ground and electronic excited states is an important and challenging topic in quantum chemistry. The pairing matrix fluctuation, as a counterpart of the density fluctuation, is applied to this topic. From the pairing matrix fluctuation, the exact electron correlation energy as well as two electron addition/removal energies can be extracted. Therefore, both ground state and excited states energies can be obtained and they are in principle exact with a complete knowledge of the pairing matrix fluctuation. In practice, considering the exact pairing matrix fluctuation is unknown, we adopt its simple approximation --- the particle-particle random phase approximation (pp-RPA) --- for ground and excited states calculations. The algorithms for accelerating the pp-RPA calculation, including spin separation, spin adaptation, as well as an iterative Davidson method, are developed. For ground states correlation descriptions, the results obtained from pp-RPA are usually comparable to and can be more accurate than those from traditional particle-hole random phase approximation (ph-RPA). For excited states, the pp-RPA is able to describe double, Rydberg, and charge transfer excitations, which are challenging for conventional time-dependent density functional theory (TDDFT). Although the pp-RPA intrinsically cannot describe those excitations excited from the orbitals below the highest occupied molecular orbital (HOMO), its performances on those single excitations that can be captured are comparable to TDDFT. The pp-RPA for excitation calculation is further applied to challenging diradical problems and is used to unveil the nature of the ground and electronic excited states of higher acenes. The pp-RPA and the corresponding Tamm-Dancoff approximation (pp-TDA) are also applied to conical intersections, an important concept in nonadiabatic dynamics. Their good description of the double-cone feature of conical intersections is in sharp contrast to the failure of TDDFT. All in all, the pairing matrix fluctuation opens up new channel of thinking for quantum chemistry, and the pp-RPA is a promising method in describing ground and electronic excited states.</p> / Dissertation
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Modèles de réactions directes et de pré-équilibre quantique pour la diffusion de nucléons sur des noyaux sphériquesDupuis, Marc 13 January 2006 (has links) (PDF)
Lors d'une collision entre un nucléon et un noyau cible, différentes réactions peuvent se produire, comme les diffusions élastique et inélastique du nucléon, l'échange de charge ... Afin de décrire ces réactions, différents modèles sont utilisés : les modèles de réactions directes, de pré-équilibre et de noyau composé. Le but de ce travail de thèse est d'étudier dans une approche quantique sans paramètre ajustable, les réactions directes et de pré-équilibre pour des diffusions de nucléons sur des noyaux à couches fermées. Une première étude concerne les réactions directes : nous décrivons les diffusions de nucléons en utilisant la matrice-G de Melbourne, représentant l'interaction entre le projectile et un nucléon de la cible, et les fonctions d'onde RPA qui décrivent les états du noyau cible. Cette approche est entièrement microscopique : aucun paramètre ajustable n'est utilisé. Dans la seconde étude, nous nous concentrons sur la diffusion inélastique de nucléons pour de grands transferts d'énergie, processus pour lequel le mécanisme de pré-équilibre prend de l'importance. Différents modèles ont été développés dans la passé pour tenir compte du mécanisme de pré-équilibre. Ils sont basés sur le développement de Born de l'amplitude de transition associée au processus inélastique et utilisent différentes hypothèses qui n'ont jamais vraiment été vérifiées. Nous avons réalisé quelques comparaisons de sections efficaces du second ordre calculées avec et sans les approximations invoquées par ces modèles. Ces études nous permettent de critiquer certaines de ces approximations et de définir quelques directions en vue d'améliorer les modèles quantiques de pré-équilibre.
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Development of ultra-precision tools for metrology and lithography of large area photomasks and high definition displaysEkberg, Lars Peter January 2013 (has links)
Large area flat displays are nowadays considered being a commodity. After the era of bulky CRT TV technology, LCD and OLED have taken over as the most prevalent technologies for high quality image display devices. An important factor underlying the success of these technologies has been the development of high performance photomask writers in combination with a precise photomask process. Photomask manufacturing can be regarded as an art, highly dependent on qualified and skilled workers in a few companies located in Asia. The manufacturing yield in the photomask process depends to a great extent on several steps of measurements and inspections. Metrology, which is the focus of this thesis, is the science of measurement and is a prerequisite for maintaining high quality in all manufacturing processes. The details and challenges of performing critical measurements over large area photomasks of square meter sizes will be discussed. In particular the development of methods and algorithms related to the metrology system MMS15000, the world standard for large area photomask metrology today, will be presented. The most important quality of a metrology system is repeatability. Achieving good repeatability requires a stable environment, carefully selected materials, sophisticated mechanical solutions, precise optics and capable software. Attributes of the air including humidity, CO2 level, pressure and turbulence are other factors that can impact repeatability and accuracy if not handled properly. Besides the former qualities, there is also the behavior of the photomask itself that needs to be carefully handled in order to achieve a good correspondence to the Cartesian coordinate system. An uncertainty specification below 100 nm (3σ) over an area measured in square meters cannot be fulfilled unless special care is taken to compensate for gravity-induced errors from the photomask itself when it is resting on the metrology tool stage. Calibration is therefore a considerable challenge over these large areas. A novel method for self-calibration will be presented and discussed in the thesis. This is a general method that has proven to be highly robust even in cases when the self-calibration problem is close to being underdetermined. A random sampling method based on massive averaging in the time domain will be presented as the solution for achieving precise spatial measurements of the photomask patterns. This method has been used for detection of the position of chrome or glass edges on the photomask with a repeatability of 1.5 nm (3σ), using a measurement time of 250 ms. The method has also been used for verification of large area measurement repeatability of approximately 10 nm (3σ) when measuring several hundred measurement marks covering an area of 0.8 x 0.8 m2. The measurement of linewidths, referred to in the photomask industry as critical dimension (CD) measurements, is another important task for the MMS15000 system. A threshold-based inverse convolution method will be presented that enhances resolution down to 0.5 µm without requiring a change to the numerical aperture of the system. As already mentioned, metrology is very important for maintaining high quality in a manufacturing environment. In the mask manufacturing industry in particular, the cost of poor quality (CoPQ) is extremely high. Besides the high materials cost, there are also the stringent requirements placed on CD and mask overlay, along with the need for zero defects that make the photomask industry unique. This topic is discussed further, and is shown to be a strong motivation for the development of the ultra-precision metrology built into the MMS15000 system. / <p>QC 20130515</p>
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Mikroskopické jaderné modely pro jádra s nezaplněnými slupkami / Microscopic nuclear models for open-shell nucleiHerko, Jakub January 2017 (has links)
Title: Microscopic nuclear models for open-shell nuclei Author: Jakub Herko Institute: Institute of Particle and Nuclear Physics Supervisor: Mgr. František Knapp, Ph.D., Institute of Particle and Nuclear Physics Abstract: Since the nucleus is a quantum many-body system consisting of con- stituents whose mutual interaction is not satisfactorily known, it is necessary to use approximate methods when describing the nucleus. Basic approximate approaches in the microscopic theory of the nucleus are the Hartree-Fock the- ory, Tamm-Dancoff approximation and random phase approximation. They are described in the first chapter of this thesis. The main aim was to develop mi- croscopic models for open-shell nuclei with two valence particles or holes. They are described in the second chapter, which contains detailed derivations of the relevant formulae. These methods have been numerically implemented. The re- sults of the calculations of the nuclear spectra and the electromagnetic transition probabilities are presented in the third chapter. Keywords: Tamm-Dancoff approximation, random phase approximation, open- shell nuclei, nuclear spectra, electromagnetic transition probabilities ii
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Phase Transitions, Magnetism and Surface Adsorptions Assessed by Meta-GGA Functionals and Random Phase ApproximationXiao, Bing January 2014 (has links)
The meta-GGA functionals and random phase approximation are tested for phase transitions and a strongly correlated transition metal oxide in this dissertation. One of the latest meta-GGA functionals is also employed to study the van der Waals bound system in surface science. Our main purpose is to reveal the performance of new exchange-correlation functionals on various properties and systems. We are also interested in seeking the possible relationship between the performance of a semilocal functional and its exchange enhancement factor. We have studied the structural phase transitions in crystalline Si (insulator to metal), SiO2 (insulator to insulator) and Zr (metal to metal) systems, as a test of exchange energy semilocal functionals on Jacob's ladder. Our results confirm the energy-geometry dilemma of GGAs in three systems. The most sophisticated non-empirical meta-generalized gradient approximations (meta-GGAs) such as TPSS (Tao-Perdew-Staroveov-Scuseria) and revTPSS (revised TPSS) give better lattice constants than PBE, but the phase transition parameters (energy difference and transition pressure) are smaller and less realistic than those from the latter GGA. However, the recent functionals of meta-GGA made simple family (MGGA_MS) behave differently to those previous meta-GGAs, predicting larger and more realistic phase transition parameters. Meanwhile, MGGA_MS also delivers the equilibrium geometry of crystalline materials similar to previous non-empirical meta-GGAs. In contrast to semilocal functionals, the nonlocal functionals such as the range-separated hybrid functional HSE06 (Heyd-Scuseria-Ernzerhof) and non-self consistent random phase approximation (RPA) are not only able to give the accurate equilibrium geometry , but also predict the realistic phase transition parameters for Si and SiO2 systems. The ground state of rutile-type vanadium dioxide (R-VO2) represents a great challenge to the current density functional theory. In this dissertation, we investigated the electronic structures and magnetism of R-VO2 using exchange-correlation functionals of all five rungs on Jacob's ladder. Our calculations show that all semilocal functionals (LSDA, GGAs and meta-GGAs) and hybrid functionals (HSE06) stabilize the spin-polarized states (ferromagnetic and anti-ferromagnetic states) over non-magnetic state, which are completely opposite to experimental observation. Surprisingly, LSDA gives the best energetic descriptions for magnetic and non-magnetic phases of R-VO2 among semilocal functionals and HSE06. Otherwise, RPA calculations are highly dependent on the inputs in the spin polarized case. With PBE inputs, RPA also fails, giving lower energies for spin-polarized states than for the non-magnetic phase. Meanwhile, the results are reversed using LSDA inputs. From the computed equilibrium cell volume, we observe the error cancellation in the exchange-correlation hole of most semilocal functionals in the spin-polarized calculations. LSDA and RPA do not fit to this picture. By analyzing the local magnetic moments of vanadium atoms, it is found that the magnetic property predicted from meta-GGA can be related to its exchange enhancement factor. The physisorption of a molecule on a transition metal surface is also another difficult problem in DFT because of the long-range van der Waals interactions. The recently developed MGGA_MS family of density functionals is able to capture a portion of intermediate range dispersion interactions. Therefore, we employed MGGA_MS2 to study the physisorption of CO2 on Pt (111) surface, and the results are compared to those of PBE, PBE+D2 and optB88-vdW methods. The computed binding curves confirm that that MGGA_MS2 indeed captures the van der Waals interactions near the equilibrium binding distance, and the obtained binding distance is also in good agreement with PBE+D2 and optB88-vdW calculations. By computing the electron density difference map (EDDM), we find that the electron densities of CO2 and Pt (111) surface are strongly polarized in optB88-vdW, creating the dipole moments in two subsystems. Such effect is reduced in MGGA_MS2. For PBE, the polarization of electron density is very weak, but not negligible. The α dependence in the exchange enhancement factor of a meta-GGA is the key to capture the intermediate range van der Waals interactions. In summary, a meta-GGA functional can step out of the famous "energy-geometry dilemma" , predicting good lattice constants and phase transition parameters at the same time. With the proper construction, a meta-GGA can even capture a portion of van der Waals interactions. The RPA is usually more accurate than semilocal functionals for many ground state properties. The strongly correlated systems like R-VO2 are still a big challenge to present-day density functional theory. We will continue to seek more accurate exchange-correlation functionals. / Physics
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Phases, Transitions, Patterns, And Excitations In Generalized Bose-Hubbard ModelsKurdestany, Jamshid Moradi 05 1900 (has links) (PDF)
This thesis covers most of my work in the field of ultracold atoms loaded in optical lattices. This thesis can be divided into five different parts. In Chapter 1, after a brief introduction to the field of optical lattices I review the fundamental aspects pertaining to the physics of systems in periodic potentials and a short overview of the experiments on ultracold atoms in an optical lattice.
In Chapter 2 we develop an inhomogeneous mean-field theory for the extended Bose-Hubbard model with a quadratic, confining potential. In the absence of this poten¬tial, our mean-field theory yields the phase diagram of the homogeneous extended Bose-Hubbard model. This phase diagram shows a superfluid (SF) phase and lobes of Mott-insulator(MI), density-wave(DW), and supersolid (SS) phases in the plane of the chemical potential and on-site repulsion ; we present phase diagrams for representative values of , the repulsive energy for bosons on nearest-neighbor sites. We demonstrate that, when the confining potential is present, superfluid and density-wave order parameters are nonuniform; in particular, we obtain, for a few representative values of parameters, spherical shells of SF, MI ,DW ,and SSphases. We explore the implications of our study for experiments on cold-atom dipolar con¬densates in optical lattices in a confining potential.
In Chapter3 we present an extensive study of Mottinsulator( MI) and superfluid (SF) shells in Bose-Hubbard (BH) models for bosons in optical lattices with har¬monic traps. For this we develop an inhomogeneous mean-field theory. Our results for the BH model with one type of spinless bosons agrees quantitatively with quan¬tum Monte Carlo(QMC) simulations. Our approach is numerically less intensive than such simulations, so we are able to perform calculations on experimentally realistic, large three-dimensional(3D) systems, explore a wide range of parameter values, and make direct contact with a variety of experimental measurements. We also generalize our inhomogeneous mean-field theory to study BH models with har¬monic traps and(a) two species of bosons or(b) spin-1bosons. With two species of bosons we obtain rich phase diagrams with a variety of SF and MI phases and as¬sociated shells, when we include a quadratic confining potential. For the spin-1BH model we show, in a representative case, that the system can display alternating shells of polar SF and MI phases; and we make interesting predictions for experi¬ments in such systems. .
In Chapter 4 we carry out an extensive study of the phase diagrams of the ex-tended Bose Hubbard model, with a mean filling of one boson per site, in one dimension by using the density matrix renormalization group and show that it contains Superfluid (SF), Mott-insulator (MI), density-wave (DW) and Haldane ¬insulator(HI) phases. We show that the critical exponents and central charge for the HI-DW,MI-HI and SF-MI transitions are consistent with those for models in the two-dimensional Ising, Gaussian, and Berezinskii-Kosterlitz-Thouless (BKT) uni¬versality classes, respectively; and we suggest that the SF-HI transition may be more exotic than a simple BKT transition. We show explicitly that different bound¬ary conditions lead to different phase diagrams..
In Chapter 5 we obtain the excitation spectra of the following three generalized of Bose-Hubbard(BH) models:(1) a two-species generalization of the spinless BH model, (2) a single-species, spin-1 BH model, and (3) the extended Bose-Hubbard model (EBH) for spinless interacting bosons of one species. In all the phases of these models we show how to obtain excitation spectra by using the random phase approximation (RPA). We compare the results of our work with earlier studies of related models and discuss implications for experiments.
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Plasmons dans un potentiel unidimensionnel<br />Etude par spectroscopie Raman de fils quantiques gravésPerez, Florent 30 January 1998 (has links) (PDF)
Nous avons étudiés des fils quantiques dopés de semi-conducteurs gravés par spectroscopie de diffusion Raman. Nous avons observés les excitations du gaz d'électrons. Celles-ci présentent des règles de sélection différentes de celles établies pour les systèmes bi-dimensionnels. Nous avons montré théoriquement qu'elles proviennent de la modification de la structure du champ électromagnétique local provoquée par la géométrie particulière des fils gravés. Pour cela nous avons dû calculer le champ local et l'introduire dans la section efficace de diffusion Raman pour en déduire les règles de sélection de toutes les excitations. Cela a permis de déterminer sans équivoque la nature des excitations qui sont des plasmons. Aucune excitations à une particule ni fluctuations de densité de spin n'a été observées. Nous avons étudié l'évolution continue des dispersions de ces plasmons lorsque la largeur du fil est réduite de 1 micromètre à 30 nm. Jusqu'à 60 nm, celles-ci sont en très bon accord avec les résultats d'un modèle hydrodynamique. Au dessous de 60 nm, la comparaison avec un modèle RPA s'impose. Le plasmon intra-bande dispersif est observé jusqu'à 45 nm, largeur en dessous de laquelle les spectres Raman sont dominés par des excitations localisées qui nécessitent une analyse ultérieure pour en déterminer clairement leur nature. Nous montrons à l'aide du modèle RPA que nous avons atteint la limite quantique pour un fil de largeur 55 nm. Une gamme étroite de fils dont les largeurs sont comprises entre 55 nm à 45 nm permet donc l'étude de gaz strictement unidimensionnel.<br />Nous avons cherché à déterminer la contribution de la forte illumination dans les conclusions précédentes. Nous avons utilisé pour cela la spectroscopie de magnéto-transmission infra-rouge qui ne modifie pas les conditions d'équilibre du gaz d'électrons. Une largeur critique de 130 nm a été extraite, en dessous de laquelle nous n'avons plus aucun signe de la présence d'électrons libres. La comparaison des mesures Raman et infra-rouge a permis l'établissement et la validation d'un modèle microscopique du potentiel de confinement présent dans les fils. Enfin nous avons fabriqués des échantillons de géométries plus complexes. L'observation et l'analyse par diffusion Raman des plasmons dans ces fils a montré que nous pouvions contrôler la géométrie du potentiel confinant les électrons et a mis en évidence des effets nouveaux tels que le repliement et le confinement de plasmons unidimensionnels.
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Stochastic image models and texture synthesis / Modèles d’image aléatoires et synthèse de textureGalerne, Bruno 09 December 2010 (has links)
Cette thèse est une étude de modèles d'image aléatoires avec des applications en synthèse de texture.Dans la première partie de la thèse, des algorithmes de synthèse de texture basés sur le modèle shot noise sont développés. Dans le cadre discret, deux processus aléatoires, à savoir le shot noise discret asymptotique et le bruit à phase aléatoire, sont étudiés. On élabore ensuite un algorithme rapide de synthèse de texture basé sur ces processus. De nombreuses expériences démontrent que cet algorithme permet de reproduire une certaine classe de textures naturelles que l'on nomme micro-textures. Dans le cadre continu, la convergence gaussienne des modèles shot noise est étudiée d'avantage et de nouvelles bornes pour la vitesse de cette convergence sont établies. Enfin, on présente un nouvel algorithme de synthèse de texture procédurale par l'exemple basé sur le récent modèle Gabor noise. Cet algorithme permet de calculer automatiquement un modèle procédural représentant des micro-textures naturelles.La deuxième partie de la thèse est consacrée à l'étude du processus feuilles mortes transparentes (FMT), un nouveau modèle germes-grains obtenu en superposant des objets semi-transparents. Le résultat principal de cette partie montre que, lorsque la transparence des objets varie, le processus FMT fournit une famille de modèles variant du modèle feuilles mortes à un champ gaussien. Dans la troisième partie de la thèse, les champs aléatoires à variation bornés sont étudiés et on établit des résultats généraux sur le calcul de la variation totale moyenne de ces champs. En particulier, ces résultats généraux permettent de calculer le périmètre moyen des ensembles aléatoires et de calculer explicitement la variation totale moyenne des modèles germes-grains classiques. / This thesis is a study of stochastic image models with applications to texture synthesis. Most of the stochastic texture models under investigation are germ-grain models. In the first part of the thesis, texture synthesis algorithms relying on the shot noise model are developed. In the discrete framework, two different random processes, namely the asymptotic discrete spot noise and the random phase noise, are theoretically and experimentally studied. A fast texture synthesis algorithm relying on these random processes is then elaborated. Numerous results demonstrate that the algorithm is able to reproduce a class of real-world textures which we call micro-textures. In the continuous framework, the Gaussian convergence of shot noise models is further studied and new bounds for the rate of this convergence are established. Finally, a new algorithm for procedural texture synthesis from example relying on the recent Gabor noise model is presented. This new algorithm permits to automatically compute procedural models for real-world micro-textures. The second part of the thesis is devoted to the introduction and study of the transparent dead leaves (TDL) process, a new germ-grain model obtained by superimposing semi-transparent objects. The main result of this part shows that, when varying the transparency of the objects, the TDL process provides a family of models varying from the dead leaves model to a Gaussian random field. In the third part of the thesis, general results on random fields with bounded variation are established with an emphasis on the computation of the mean total variation of random fields. As particular cases of interest, these general results permit the computation of the mean perimeter of random sets and of the mean total variation of classical germ-grain models.
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