Cette thèse est consacrée à l'étude mathématique et numérique du modèle de Hartree-Fock-Bogoliubov (HFB) pour les systèmes quantiques attractifs, qui est abondamment utilisé en physique nucléaire. Après avoir présenté le modèle et ses principales caractéristiques, nous expliquons comment le discrétiser et nous montrons des résultats de convergence. Nous examinons tout particulièrement l'algorithme de point fixe (parfois appelé Roothaan) et montrons qu'il converge ou alors oscille entre deux états dont aucun n'est solution du problème. Ceci généralise au cadre HFB des résultats de Cancès et Le Bris pour le modèle plus simple de Hartree-Fock dans le cas répulsif. Suivant ces mêmes auteurs, nous proposons un algorithme basé sur la contrainte relachée et pour lequel la convergence est garantie. Dans dernière partie de la thèse, nous illustrons le comportement de ces algorithmes par des simulations numériques pour plusieurs modèles. Dans un premier temps nous considérons un système purement gravitationnel où les particules interagissent avec le potentiel de Newton. Nos simulations montrent que la matrice d'appariement est toujours non nulle, un fait qui n'a pas encore pu être démontré rigoureusement. Nous étudions ensuite un modèle très simplifié pour la description de protons et neutrons dans le noyau atomique. / This work is devoted to the theoretical and numerical study of Hartree-Fock-Bogoliubov (HFB) theory for attractive quantum systems, which is one of the main methods in nuclear physics. We first present the model and its main properties, and then explain how to discretize it. We prove some convergence results, in particular for the simple fixed point algorithm (sometimes called Roothaan). We show that it converges, or oscillates between two states, none of them being a solution. This generalizes to the HFB case previous results of Cancès and Le Bris for the simpler Hartree-Fock model in the repulsive case. Following these authors, we also propose a relaxed constraint algorithm for which convergence is guaranteed. In the last part of the thesis, we illustrate the behavior of these algorithms by some numerical experiments. We first consider a system where the particles only interact through the Newton potential. Our numerical results show that the pairing matrix never vanishes, a fact that has not yet been proved rigorously. We then study a very simplified model for protons and neutrons in a nucleus.

MELO, Heitor Alves de. Propriedades eletrônicas de pontos quânticos contendo muitos elétrons. 2010. 75 f. Dissertação (Mestrado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2010. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-05-04T17:47:42Z No. of bitstreams: 1 2010_dis_hamelo.pdf: 2475149 bytes, checksum: f2b733568c55c95683fc14e493c5ab31 (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-05-07T14:29:38Z (GMT) No. of bitstreams: 1 2010_dis_hamelo.pdf: 2475149 bytes, checksum: f2b733568c55c95683fc14e493c5ab31 (MD5) / Made available in DSpace on 2015-05-07T14:29:38Z (GMT). No. of bitstreams: 1 2010_dis_hamelo.pdf: 2475149 bytes, checksum: f2b733568c55c95683fc14e493c5ab31 (MD5) Previous issue date: 2010 / This work investigates the electronic properties of semiconductor quantum dots in which there are many electrons confined. In particular, we study Si and Ge quantum dots embedded in dielectric matrices (SiO2 e HfO2). The theoretical method used to calculate the total energy of N electrons confined in quantum dots is based on a simplified version of the Hartree-Fock method. In this model, the total energy is obtained from single-particle wavefunctions and eigen-energies. The obtained results show that the total energy in Ge quantum dots are always larger than in Si ones. The reason is the smaller electron e effective mass in Ge, which raises the energies of the confined states. As for the role of the dielectric matrix, the total energy is always larger for SiO2 than for HfO2. Physically, this e effect is caused by the fact that SiO2 has larger confinement barriers (3.2 eV) than HfO2(1.5 eV). Smaller barriers favor larger spatial extent of the wavefunctions, decreasing the repulsion energy of the confined electrons. The chemical potential and additional energy was also calculated as function of the number of confined electrons. It was observed that the chemical potential of Ge quantum dots are always larger than Si ones, but the role of the dielectric matrix is inverted. The chemical potential for HfO2 is larger than for SiO2. With respect to the additional energy, we observed that this quantity strongly oscillates within the range 0 to 0.4 eV for cases. If one takes into account that the Coulomb blockade phenomena is only observed for additional energies much larger the thermal energy (of the order of 3/2kBT), this phenomena can only be observed for the case where there are only a few electrons confined in the quantum dots. / Este trabalho dedica-se ao estudo das propriedades eletrônicas de pontos quânticos semicondutores contendo muitos elétrons confinados. Em particular, serão investigados semicondutores contendo muitos elétrons confinados. Em particular, serão investigados pontos quânticos de Si e Ge imersos em matrizes dielétricas (SiO2 e HfO2). O método teórico utilizado para calcular a energia total de um sistema de N elétrons confinados baseia-se numa versão simplificada do método de Hartree-Fock. Neste modelo a energia total e calculada a partir das funções de onda e estados de energia de uma única partícula Os resultados obtidos mostram que a energia total em pontos quânticos de Ge são em geral maiores que em pontos quânticos de Si, independentemente do número de elétrons confinados. Isto acontece devido a massa efetiva menor dos elétrons no Ge que aumentam as energia de confinamento. Em relação ao papel das barreiras dielétricas, a energia total é sempre maior nos casos em que o ponto quântico está envolvido por SiO2. Fisicamente, isto se deve ao fato de que a barreira de confinamento do SiO2 (3.2 eV) é maior que a do HfO2 (1.5 eV). Barreiras mais baixas favorecem o aumento da extensão espacial das funções de onda, reduzindo a repulsão coulombiana dos elétrons confinados. Calculou se também o potencial químico dos pontos quânticos em função do número de elétrons confinados, e a energia adicional necessária para aprisionar mais um elétron nos pontos quânticos. Verificou-se que o potencial químico dos pontos quânticos de Ge são sempre maiores que nos de Si, por em o potencial químico para pontos quânticos envoltos em HfO2 são sempre maiores que no caso do SiO2. Em relação a energia adicional, observa-se que esta quantidade apresenta fortes oscilações e que varia entre 0 e 0.4 eV para todos os casos estudados. Se levarmos em conta que o fenômeno conhecido como bloqueio de Coulomb acontece quando a energia adicional é muito maior que a energia térmica (da ordem de 3=2kBT), este fenômeno são será observado quando houver poucos elétrons confinados nos pontos quânticos.

Submitted by Irene Nascimento (irene.kessia@ufpe.br) on 2016-08-02T18:02:48Z No. of bitstreams: 2 license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Fock space approach to Schnakenberg model.pdf: 6802590 bytes, checksum: 388dea2a463bd63474eaab61feece049 (MD5) / Made available in DSpace on 2016-08-02T18:02:48Z (GMT). No. of bitstreams: 2 license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Fock space approach to Schnakenberg model.pdf: 6802590 bytes, checksum: 388dea2a463bd63474eaab61feece049 (MD5) Previous issue date: 2016-05-24 / Capes / This work has as objective to study the relationship between Fock spaces, quantum operators and chemical reaction systems used to model many stochastic processes with biological motivation, such as population growth, heartbeats and cell metabolism. In particular, we work with a generalization of Schnakenberg model, in its deterministic and stochastic versions, and which is used to describe the process of cellular glycolysis. As it is a new and at the same time a interdisciplinary area, involving knowledge in stochastic processes, theoretical physics, chemistry and biomathematics, this text seeks to be self-contained, including all the elements needed for the study of theme, for the purpose of contribute to the better understanding between these diverse areas. / Este trabalho tem como objetivo estudar a relação entre espaços de Fock, operadores de mecânica quântica e sistemas de reações químicas usados para modelar diversos processos estocásticos com motivação biológica, como crescimento populacional, batimentos cardíacos e metabolismo celular. Em particular, vamos trabalhar com uma generalização do modelo de Schnakenberg, em suas versões determinística e estocástica, e que pode ser utilizado para descrever o processo de glicólise celular. Como é uma área recente e ao mesmo tempo interdisciplinar, envolvendo conhecimento em processos estocásticos, física teórica, química e biomatemática, este texto procura ser autocontido, incluindo todos os fundamentos necessários para o estudo do tema, visando contribuir para o melhor entendimento entre estas diversas áreas.

Optimisation of molecular structures in solvation is important in many fields, such as drugdesign. In order to optimise geometries, one needs nuclear energy gradients. To optimisestructures efficiently, analytical gradients are required. In this work, the analytical nucleargradients within the Conductor-like Screening Model (COSMO) for modelling solvation arederived and implemented in the quantum chemistry software VeloxChem. By validation withnumerical gradients of varying accuracy, agreement with the implemented analytical gradientwas found, demonstrating internally consistent analytical expressions. / Optimering av molekylära strukturer i lösning är viktigt inom många områden, såsomläkemedelsdesign. För att optimera geometrier behöver man energigradienter med avseendepå atomkärnorna, och för att optimera strukturer effektivt krävs analytiska gradienter. Idetta arbete härleds och implementeras de analytiska gradienterna inom COSMO-ramverketför lösning av molekyler i kvantkemimjukvaran VeloxChem. Genom jämförelser med numeriskagradienter av varierande noggrannhet fanns en överensstämmelse gentemot den implementer-ade analytiska gradienten, vilket visar på inbördes konsekventa analytiska uttryck.

No description available.

The development of time-dependent mean-field theory (TDMF) for the treatment of ion-metal interactions is detailed. By allowing for the time-dependent, nonlinear response of the conduction electrons, TDMF provides a self-consistent description that is free of the adiabatic and linear response approximations that have conventionally been used to treat dynamical processes in simple metals. We present the first results of three-dimensional simulations of a bare proton passing through a thin metallic foil. The nonlinear-induced electron density, dynamical screening potential, and electronic stopping power are all displayed as functions of time for several proton velocities ranging from one-half to eight times the Fermi velocity of a simple metal (sodium). We find that a sizable induced density forms behind the proton and that this density is carried along in the wake of the proton with very little dispersion as it traverses the foil. At proton velocities comparable to or above the Fermi velocity, these wake-riding electrons are shaken off as the proton passes through the rear surface of the foil. We find no evidence that the proton forms a stable hydrogen atom as it traverses the foil. At the velocities studied, the conduction electrons provide a weak, asymmetric screening of the proton, with some regions behind the proton actually being overscreened at the higher velocities. A comparison of our results with a standard linear response treatment of the problem reveals both qualitative and quantitative differences in the calculated time-dependent electron density and screening length. We find that the basic assumption underlying the linear response approximation is not justified in this case, due to the strongly nonlinear nature of the conduction electrons' response. These results are illustrative of the kinds of calculations that can be carried out with the simulation package that we have developed and we describe several applications that are planned for the near future. Several innovations in numerical technique, developed in the course of this work, are also detailed.

The exact scalar wave solution for light scattering from a general dielectric disk array is found. The exact solution as well as a numerical solution is also given for an array of three dielectric disks, whose centers are placed on the vertices of an equilateral triangle. The various (differential, total and averaged total) cross sections and the poles of the scattering matrix are given. These results are analyzed in part by considering the effects which arise from the geometry of the system, and in part by comparison with the results (cross sections and poles) for a system with an identical arrangement of three hard (perfectly conducting) disks and with a system of one dielectric disk. This analysis helps rule out structure that arise from the chaos, which is very likely to exist, in the classical (geometric) limit of the three (or more) dielectric disk system. In the future after I study the geometric (classical) and physics (semiclassical) regimes of this system, I plan to reanalyse the exact wave solution in an attempt to discover the traces of the chaos present in the system. Time dependent Hartree-Fock theory (TDHF), with improved formulation and improved computer capabilities, is used to repeat the calculations of charge capture for the He²⁺ on He collision. The results of these calculations allow us to discuss the effects of various numerical truncations and to establish with certainty the viability and the accuracy of TDHF in its application to ion-atom collisions. Initially, we had hoped to find chaos in the TDHF problem, as it is nonlinear. However, due to the complexity and computational difficulties present in the TDHF problem, a simpler scattering system of light scattering from dielectric disk arrays was chosen for study.

A busca por um conjunto de bases de alta qualidade é feita por vários grupos, pois a utilização destes conjuntos é importante para a obtenção de resultados exatos, tanto para propriedades atômicas quanto para propriedades moleculares. Os conjuntos usados neste trabalho são constituídos através da utilização do Método da Coordenada Geradora Hartree-Fock em sua versão polinomial e foram construídos de forma a permitirem uma maior flexibilidade à camada de valência do átomo, flexibilidade esta que foi proporcionada pelo número de funções que descrevem a última camada do átomo. Uma nova metodologia para a construção de conjuntos de base foi proposta neste trabalho. Esta nova metodologia diminui a busca artesanal pela busca pelos conjuntos de base introduzindo o Método Simplex em nosso programa gerador de base GENBASIS minimizando o tempo de procura por essa bases de qualidade. A aplicação destes conjuntos para estimativa de propriedades atômicas e moleculares foi feita em comparação com conjuntos de base largamente utilizados na literatura, envolvendo cálculos com vários níveis de teoria, desde o método Hartree-Fock até a Teoria do Funcional Densidade. / The search for high quality basis set is made by several groups since the quality of the basis sets is a very important factor to obtain accurate results for atomic and molecular properties. The basis sets used in this work are designed by using the polynomial Generate Coordinate Method and were constructed with the aim to improve the flexibility of a basis sets to describe the valence shell. A new methodology for the search of this basis set is proposed in this work. This new methodology makes the search for this basis set less artisanal with the introduction of the Simplex Method in our basis generator program, GENBASIS. This introduction minimizes the time used in the search for these quality basis set. The application of our basis sets in atomic and molecular calculations were compared with the most used basis sets in the literature and were performed by using different level of calculations, namely, from Hartree-Fock to Density Functional Theory.

Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Physics, 1979. / MICROFICHE COPY AVAILABLE IN ARCHIVES AND SCIENCE. / Includes bibliographical references. / Ph.D.

Nesta tese de doutorado, calculamos as taxas de decaimento de algumas ressonâncias, que podem ser consideradas como glueballs. Este estudo é desenvolvido dentro do contexto do formalismo de Fock-Tani. Em particular, aplicamos este formalismo para as ressonâncias f0(1370), f0(1500) e f0(1710), pois é nesta região do espectro hadrônico que se espera que esteja o glueball mais leve, com números quânticos 0++. O formalismo de Fock-Tani consiste, em primeiro lugar, de observar que os operadores de criação e destruição de partículas compostas não obedecem as relações de (anti)comutação canônicas, devido a presença da estrutura interna. Após realizar a transformação unitária de Fock-Tani U sobre o operador de criação do estado ligado, um novo estado ligado é obtido sendo definido como a aplicação de um operador de criação ideal sobre o vácuo. Os operadores ideais obedecem as relações de (anti)comutação canônicas. Além de transformar- se o estado também efetua-se a transformação dos operadores da teoria (operadores de quarks, mésons, bárions, glueballs, entre outras partículas) obtendo-se, de forma iterativa, uma expansão em potências da função de onda. Com esses operadores efetivos torna- se possível construir quantidades efetivas em termos das quantidades fundamentais. Uma destas quantidades efetivas importantes que podem ser construídas é o Hamiltoniano, Hefetivo = U¡1HU, que possui, entre outras estruturas, diagramas correspondendo aos espalhamentos hadrônicos com troca de constituintes, decaimentos hadrônicos, etc. Este formalismo prevê também, a existência de correções de estado ligado ou correções de ortogonalidade. Em nossos estudos, estas correções se aplicam ao setor de quarks. Para o setor de glúons é demonstrado que a correção é nula. As ressonâncias f0(1370), f0(1500) e f0(1710) são consideradas como uma mistura de estados. Isto ocorre devido a existência de estados ligados de quarks e de glúons com os mesmos números quânticos. Dessa forma, não se pode distinguir entre estes estados, por isso se faz necessário introduzir uma mistura. / In this thesis, we calculate the decay width for some resonances, which can be considered as glueballs. This work is developed in the context of the Fock-Tani formalism. The formalism is applied for the resonances f0(1370), f0(1500) and f0(1710), because the lightest glueball is expected to be in this region of the hadronic spectrum, with quantum numbers 0++. In the Fock-Tani formalism, the creation and destruction operators of composite particles do not obey the canonical (anti)commutation relations due to the presence the internal structure. After performing the unitary Fock-Tani transformation U on the bound state creation operator, a new bound state is obtained and is defined as the application of an ideal creation operator on the vacuum. The ideal operators obey canonical (anti)commutation relations. The transformation is also applied on the operators of the theory (quarks, mesons, baryons, glueballs, and other particles operators) obtaining, in an iterative way, an expansion in powers of the wave function. With these e®ective operators it becomes possible to build e®ective quantities in terms of fundamental quantities. One of these important e®ective quantities is the Hamiltonian, Heffective = U¡1HU, which contains the scattering diagrams with constituent exchange, hadronic decays, etc. This formalism also provides the existence of orthogonality corrections or bound state corrections. In this work, these corrections are applied to the quarks sector. For the gluons sector is is shown that the correction is zero. The f0(1370), f0(1500) and f0(1710) resonances are considered as a mixture of states. This is due to existence of quarks and gluons bound states with the same quantum numbers. These states can not be distinguished, so it is necessary to introduce a mixture.