Neste trabalho, estudamos alguns aspectos da física de neutrinos, usando os formalismos de vetores de estado e de matriz densidade, com o objetivo de entender a evolução dos neutrinos no universo primordial. No primeiro formalismo, analisamos o fenômeno de oscilação de neutrinos no vácuo, o potencial induzido pela matéria e sua expressão como um índice de refração, e a influência de efeitos de temperatura finita em tal índice. Iniciamos o segundo formalismo com o estudo de sistemas oscilantes de dois níveis sujeitos à colisões com o meio. Deduzimos uma equação de evolução da matriz densidade que descreve um sistema de neutrinos no universo primordial. Para tanto, usamos uma abordagem simplificada e outra baseada em primeiros princípios. / In this work, we studied some aspects of neutrino physics, using the state vector and density matrix formalisms, with the goal of understanding the neutrino evolution in the primordial universe. In the rst approach, we analysed the phenomenum of neutrino oscillation in vacuum, the induced matter potential and its expression as a refraction index, and the influence of finite temperature efects in such index. We began the second formalism with the study of oscillating two levels systems subject to collisions with media. We derived an evolution equation for the density matrix that describes a neutrino system in the primordial universe. To that end, we used one simplified approach and another based on first principles.

No presente trabalho usamos técnicas de física de muitos corpos não relativísticas para generalizar o limite clássico de sistemas quânticos de forma a incorporar misturas estatísticas. Efeitos de temperatura finita são estudados em detalhe no contexto das versões integrável e não integrável do modelo de Lipkin-Meshkov-Glick. Os dois aspectos mais notáveis de nossa análise são: o surgimento de um novo grau de liberdade essencialmente conectado a efeitos térmicos, ocorrendo a temperaturas suficientemente altas e uma caracterização quantitativa do efeito da temperatura no volume caótico do sistema. Mostra-se que os efeitos térmicos sistematicamente compensam a parte de interação da dinâmica. Este é o caso tanto no contexto da termodinâmica quanto da dinâmica a temperatura finita e acreditamos que seja verdadeiro em geral. / In the present work we use techniques of nonrelativistic many body physics to generalize the classic limit of quantum systems in such a way as to incorporate statistical mixtures. Finite temperature effects are studied in detail in the context of the integrable and nonintegrable versions of the Lipkin-Meshkov-Glick Model. The most remarkable features of our analysis is twofold: the appearance of a new degree of freedom essentially connected to thermal effects i.e., for high enough temperatures and a quantitative characterization of the temperature on the chaotic volume of the system. Thermal effects can be shown to consistently counterbalance the interaction part of the dynamics. This is the case both in the context of thermodynamics and of the thermal dynamics of the system and we believe it to be true in general.

<P> Solving the electronic Schrodinger equation for the molecular wavefunction is the central problem in theoretical chemistry. From these wavefunctions (possibly with relativistic corrections), one may completely characterise the chemical reactivity and physical properties of atoms, molecules, and materials. Unfortunately, there are very few systematic approaches for obtaining highly-accurate molecular wavefunctions. The approaches that do exist suffer from the so-called curse of dimensionality: their computational cost grows exponentially as the number of particles increases. Furthermore, even after obtaining an accurate wavefunction, partitioning the molecule into atoms is not straightforward. This is because the kinetic energy operator is a differential operator in spatial coordinates. This is a source of ambiguity in the definition of an atom-in-a-molecule and the associated atomic properties. Even after selecting an appropriate definition of an atom and obtaining the atoms from the wavefunction, the atom's intrinsic reactivity cannot be completely characterised without considering every possible reaction partner. This is because each set of two molecules produces a new wavefunction that is more complicated than the products of the wavefunctions of the separate molecules. </p> <P> This thesis presents methods for addressing the three challenges raised in the previous paragraph: computing atomic properties (e.g. chemical reactivity), partitioning molecules into atoms, and computing accurate molecular wavefunctions. The first challenge is addressed by developing a general-purpose reactivity indicator to quantify the reactivity of an atom within a molecule. This indicator quantifies the reactivity of any point of the molecule using only the electrostatic potential and Fukui potential at that point. The key idea is to include only a vague description of an incoming molecule and compute an approximate interaction with the incoming object; this ensures that the general-purpose reactivity indicator is simple enough to be useful. Practically, this indicator is most useful when it is used to compute the reactivity of the atomic sites in the molecule of interest. </p> <P> Partitioning a molecule into atoms is not straightforward because of the inherent nonlocality of quantum mechanics. In the context of molecular electronic structure, this nonlocality arises from the nature of the kinetic energy operator. The quantum theory of atoms in molecules (QTAIM) is a popular method that partitions molecules into atoms. QT AIM resolves the problem of ambiguity for all permissible forms of the kinetic energy operator. In this thesis the characterisation of an atom provided by QT AIM is extended to include relativistic contributions in the zero-order regular approximation (ZORA). The intrinsic ambiguity arising from the kinetic energy operator is also examined in detail. </p> <P> Computing atomic or molecular properties (including computing the general-purpose reactivity indicator) almost always requires a wavefunction. For this reason, obtaining accurate wavefunctions is the central hurdle of quantum chemistry. This thesis proposes algorithms for finding high-accuracy molecular wavefunctions without exponentially exploding computational cost. To do this, tools for exploiting the smoothness of electronic wavefunctions are crafted. Computational methods that use these tools can break the curse of exponential scaling without sacrificing accuracy. Specifically, the computation cost of these new methods grows only as some polynomial of the electron number. The wavefunctions obtained from these methods are much simpler than those from conventional approaches of similar accuracy, and are therefore ideal for computing the electron density and atomic properties. </p> / Thesis / Doctor of Philosophy (PhD)

by Chan Kwan Leung. / Parallel title in Chinese characters. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1992. / Includes bibliographical references (leaves 168-169). / by Chan Kwan Leung. / Acknowledgement --- p.i / Abstract --- p.ii / Chapter 1. --- Introduction / Chapter 1.1 --- Objective of our variational method --- p.2 / Chapter 1.2 --- Outline of the content --- p.5 / Chapter 2. --- Formulation of the new variational method / Chapter 2.1 --- Formulation --- p.14 / Chapter 2.2 --- Motivation --- p.15 / Chapter 3. --- The variational method applied to the anharmonic oscillator problem / Chapter 3.1 --- Formalism --- p.18 / Chapter 3.2 --- Relationship with usual variational method --- p.32 / Chapter 3.3 --- Relationship with W.K.B. approximation --- p.37 / Chapter 3.4 --- Perturbative corrections --- p.45 / Chapter 3.5 --- Diagonalization of non-orthogonal basis --- p.57 / Chapter 3.6 --- Perturbative corrections using the non-orthogonal basis --- p.72 / Chapter 3.7 --- Some previous works on the anharmonic oscillator problem --- p.85 / Chapter 4. --- The variational method applied to the helium-like atomic problem / Chapter 4.1 --- Previous work on the problem --- p.90 / Chapter 4.2 --- Formulation of the variational method on the problem --- p.95 / Chapter 4.3 --- Zeroth order results for atomic helium --- p.103 / Chapter 4.4 --- Diagonalization using the non-orthogonal basis --- p.109 / Chapter 4.5 --- Results for some helium-like ions --- p.136 / Chapter 4.6 --- Possibility of generalization to systems with more electrons --- p.140 / Chapter 5 --- Concluding remarks / Chapter 5.1 --- Range of applicability of our variational method --- p.164 / Chapter 5.2 --- Ground state problem --- p.165 / Chapter 5.3 --- Completeness of our 'basis' --- p.166 / References --- p.168

Graphical languages offer intuitive and rigorous formalisms for quantum physics. They can be used to simplify expressions, derive equalities, and do computations. Yet in order to replace conventional formalisms, rigour alone is not sufficient: the new formalisms also need to have equivalent deductive power. This requirement is captured by the property of completeness, which means that any equality that can be derived using some standard formalism can also be derived graphically. In this thesis, I consider the ZX-calculus, a graphical language for pure state qubit quantum mechanics. I show that it is complete for pure state stabilizer quantum mechanics, so any problem within this fragment of quantum theory can be fully analysed using graphical methods. This includes questions of central importance in areas such as error-correcting codes or measurement-based quantum computation. Furthermore, I show that the ZX-calculus is complete for the single-qubit Clifford+T group, which is approximately universal: any single-qubit unitary can be approximated to arbitrary accuracy using only Clifford gates and the T-gate. In experimental realisations of quantum computers, operations have to be approximated using some such finite gate set. Therefore this result implies that a wide range of realistic scenarios in quantum computation can be analysed graphically without loss of deductive power. Lastly, I extend the use of rigorous graphical languages outside quantum theory to Spekkens' toy theory, a local hidden variable model that nevertheless exhibits some features commonly associated with quantum mechanics. The toy theory for the simplest possible underlying system closely resembles stabilizer quantum mechanics, which is non-local; it thus offers insights into the similarities and differences between classical and quantum theories. I develop a graphical calculus similar to the ZX-calculus that fully describes Spekkens' toy theory, and show that it is complete. Hence, stabilizer quantum mechanics and Spekkens' toy theory can be fully analysed and compared using graphical formalisms. Intuitive graphical languages can replace conventional formalisms for the analysis of many questions in quantum computation and foundations without loss of mathematical rigour or deductive power.

Employing correlation consistent basis sets coupled with electronic structure methods has enabled accurate predictions of chemical properties for second- and third-row main group and transition metal molecular species. For third-row (Ga-Kr) molecules, the performance of the correlation consistent basis sets (cc-pVnZ, n=D, T, Q, 5) for computing energetic (e.g., atomization energies, ionization energies, electron and proton affinities) and structural properties using the ab initio coupled cluster method including single, double, and quasiperturbative triple excitations [CCSD(T)] and the B3LYP density functional method was examined. The impact of relativistic corrections on these molecular properties was determined utilizing the Douglas-Kroll (cc-pVnZ-DK) and pseudopotential (cc-pVnZ-PP) forms of the correlation consistent basis sets. This work was extended to the characterization of molecular properties of novel chemically bonded krypton species, including HKrCl, FKrCF3, FKrSiF3, FKrGeF3, FKrCCF, and FKrCCKrF, and provided the first evidence of krypton bonding to germanium and the first di-krypton system. For second-row (Al-Ar) species, the construction of the core-valence correlation consistent basis sets, cc-pCVnZ was reexamined, and a revised series, cc-pCV(n+d)Z, was developed as a complement to the augmented tight-d valence series, cc-pV(n+d)Z. Benchmark calculations were performed to show the utility of these new sets for second-row species. Finally, the correlation consistent basis sets were used to study the structural and spectroscopic properties of Au(CO)Cl, providing conclusive evidence that luminescence in the solid-state can be attributed to oligomeric species rather than to the monomer.

La mécanique quantique est sans aucun doute la théorie la mieux vérifiée qui n’a jamais existée. En se retournant vers le passé, nous constatons qu’un siècle de théorie quantique a non seulement changé la perception que nous avons de l’univers dans lequel nous vivons mais aussi est responsable de plusieurs concepts technologiques qui ont le potentiel de révolutionner notre monde. La présente dissertation a pour but de mettre en avance ces potentiels, tant dans le domaine théorique qu’expérimental. Plus précisément, dans un premier temps, nous étudierons des protocoles de communication quantique et démontrerons que ces protocoles offrent des avantages de sécurité qui n’ont pas d’égaux en communication classique. Dans un deuxième temps nous étudierons trois problèmes spécifiques en clonage quantique ou chaque solution apportée pourrait, à sa façon, être exploitée dans un problème de communication quantique. Nous débuterons par décrire de façon théorique le premier protocole de communication quantique qui a pour but la distribution d’une clé secrète entre deux parties éloignées. Ce chapitre nous permettra d’introduire plusieurs concepts et outils théoriques qui seront nécessaires dans les chapitres successifs. Le chapitre suivant servira aussi d’introduction, mais cette fois-ci penché plutôt vers le côté expériemental. Nous présenterons une élégante technique qui nous permettra d’implémenter des protocoles de communication quantique de façon simple. Nous décrirons ensuite des expériences originales de communication quantique basées sur cette technique. Plus précisément, nous introduirons le concept de filtration d’erreur et utiliserons cette technique afin d’implémenter une distribution de clé quantique bruyante qui ne pourrait pas être sécurisé sans cette technique. Nous démontrerons ensuite des expériences implémentant le tirage au sort quantique et d’identification quantique. Dans un deuxième temps nous étudierons des problèmes de clonage quantique basé sur le formalisme introduit dans le chapitre d’introduction. Puisqu’il ne sera pas toujours possible de prouver l’optimalité de nos solutions, nous introduirons une technique numérique qui nous permettra de mettre en valeur nos résultats.

No description available.

No description available.

No description available.