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.

Thesis (Ph. D. in Physics)--Vanderbilt University, 2003. / Title from PDF title screen. Includes bibliographical references.

Stuttgart, Univ., Diss., 2006.

Universiẗat, Diss., 2002--München.

Techn. Universiẗat, Diss., 2003--Berlin.

Thesis (Ph. D.)--University of Missouri-Columbia, 2006. / The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file viewed on (May 17, 2007) Vita. n following parenthesis in formula (LaTiO₃) should be subscript. Includes bibliographical references.

Orientador: Aguinaldo Robinson de Souza / Banca: Nelson Henrique Morgon / Banca: Francisco Carlos Lavarda / O Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, PosMat, tem caráter institucional e integra as atividades de pesquisa em materiais de diversos campi da Unesp / Resumo: Esse trabalho tem por objetivo estudar moléculas confinadas via método de Hartree-Fock, de modo a determinar a energia de ligação e do raio de ligação. Estudamos as moléculas de H- 'H POT. +' e HE- 'H POT. +' incluindo os efeitos de blindagem através da modificação da energia de repulsão nuclear. Essa modificação ocorreu pela introdução do "fator de blindagem" que, ao ser sucessivamente modificado, permitiu um estudo comparativo do comportamento da energia de ligação e do raio de ligação. A relevância desse trabalho para a área de Ciências e Tecnologia de Materiais deve-se ao fato de que a compreensão e o desenvolvimento de materiais e técnicas dependem não somente das espécies químicas, mas também das ligações químicas, pois ambas determinam as características e as propriedades do material. / Abstract: The main objective of this work was to study the chemical and physical properties, as the bond distance and energy, of confined atoms via Hartree-Fock method. We studied the H- 'H POT. +' e HE- 'H POT. +' molecules introducing the screening effects via modification of the nuclear repulsion energy between atoms allowing thus to understanding the effects in the bond length and energy. The relevance of this work is of prime importance in material science due to many technological applications as molecules confined to surfaces, in liquid helium, neutral plasma and catalysis. All this applications has a common background of knowledge: the influence of the material physical and chemical properties with the distance and energy between the atoms in the chemical composition of the material. / Mestre