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Thesis (Ph. D.)--University of Texas at Austin, 2001. / Vita. Includes bibliographical references. Available also from UMI/Dissertation Abstracts International.

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Current models of cosmology and galaxy formation are possibly at odds with observations of small-scale galaxies. Such is the case for the dwarf spheroidal (dSph) galaxies of the Milky Way (MW), where tension exists in explaining their observed abundance, mass, and internal structure. Here we present an analysis of the substructure surrounding MW-sized haloes in a Lambda Cold Dark Matter (LCDM) simulation suite. Combined with a semi-analytic model of galaxy formation and evolution, we identify substructures that are expected to host dSph galaxies similar to the satellites of the MW. We subsequently use these simulations to investigate the orbital properties of dSph satellite galaxies to make contact with those orbiting the MW. After accretion into the main halo, the higher mass ``luminous'' substructure remains on highly radial orbits while the orbits of lower mass substructure, which are not expected to host stars, tend to scatter off of the luminous substructure, and thus circularize over time. The orbital ellipticity distribution of the luminous substructure shows little dependence on the mass or formation history of the main halo, making this distribution a robust prediction of LCDM. Through comparison with the ellipticity distribution computed from the positions and velocities of the nine MW dSph galaxies that currently have proper motion estimates as a function of the assumed MW mass, we present a novel means of estimating the virial mass of the Milky Way. The best match is obtained assuming a mass of 1.1 x 10^12 M_sun with 95 per cent confidence limits of (0.6 - 3.1) x 10^12 M_sun. The uncertainty in this estimate is dominated by the large uncertainties in the proper motions and small number of MW satellites used, and will improve significantly with better proper motion measurements from Gaia. We also measure the shape of the gravitational potential of subhaloes likely to host dSphs, down to radii comparable to the half-light radii of MW dSphs. Field haloes are triaxial in general, while satellite haloes become more spherical over time due to tidal interactions with the host. Thus through the determination of the shape of a MW dSph's gravitational potential via line of sight velocity measurements, one could in principle deduce the impact of past tidal interactions with the MW, and thus determine its dynamical history. Additionally, luminous subhaloes experience a radial alignment of their major axes with the direction to the host halo over time, caused by tidal torquing with the host's gravitational potential during close pericentric passages. This effect is seen at all radii, even down to the half-light radii of the satellites. Radial alignment must be taken into account when calibrating weak-lensing surveys which often assume isotropic orientations of satellite galaxies surrounding host galaxies and clusters. / Graduate / 0606

Current models of cosmology and galaxy formation are possibly at odds with observations of small-scale galaxies. Such is the case for the dwarf spheroidal (dSph) galaxies of the Milky Way (MW), where tension exists in explaining their observed abundance, mass, and internal structure. Here we present an analysis of the substructure surrounding MW-sized haloes in a Lambda Cold Dark Matter (LCDM) simulation suite. Combined with a semi-analytic model of galaxy formation and evolution, we identify substructures that are expected to host dSph galaxies similar to the satellites of the MW. We subsequently use these simulations to investigate the orbital properties of dSph satellite galaxies to make contact with those orbiting the MW. After accretion into the main halo, the higher mass ``luminous'' substructure remains on highly radial orbits while the orbits of lower mass substructure, which are not expected to host stars, tend to scatter off of the luminous substructure, and thus circularize over time. The orbital ellipticity distribution of the luminous substructure shows little dependence on the mass or formation history of the main halo, making this distribution a robust prediction of LCDM. Through comparison with the ellipticity distribution computed from the positions and velocities of the nine MW dSph galaxies that currently have proper motion estimates as a function of the assumed MW mass, we present a novel means of estimating the virial mass of the Milky Way. The best match is obtained assuming a mass of 1.1 x 10^12 M_sun with 95 per cent confidence limits of (0.6 - 3.1) x 10^12 M_sun. The uncertainty in this estimate is dominated by the large uncertainties in the proper motions and small number of MW satellites used, and will improve significantly with better proper motion measurements from Gaia. We also measure the shape of the gravitational potential of subhaloes likely to host dSphs, down to radii comparable to the half-light radii of MW dSphs. Field haloes are triaxial in general, while satellite haloes become more spherical over time due to tidal interactions with the host. Thus through the determination of the shape of a MW dSph's gravitational potential via line of sight velocity measurements, one could in principle deduce the impact of past tidal interactions with the MW, and thus determine its dynamical history. Additionally, luminous subhaloes experience a radial alignment of their major axes with the direction to the host halo over time, caused by tidal torquing with the host's gravitational potential during close pericentric passages. This effect is seen at all radii, even down to the half-light radii of the satellites. Radial alignment must be taken into account when calibrating weak-lensing surveys which often assume isotropic orientations of satellite galaxies surrounding host galaxies and clusters. / Graduate / 0606

This thesis begins with a review on the topic of molecular electronics. The purpose of this review is to motivate the need for good theory to understand and predict molecular electronics behaviour. At present the most promising theoretical formalism for dealing with this problem is a combination of density functional theory and nonequilibrium Green's functions (NEGF-DFT). This formalism is especially attractive because it is an ab-initio technique, meaning that it is completely from first principles and does not require any empirical parameters. An implementation of this formalism has been developed by the research group of Hong Guo and is presented and explained here. A few other implementations which are similar but differ in some ways are also discussed briefly to highlight their various advantages and disadvantages. / One of the difficulties of ab-initio calculations is that they can be extremely costly in terms of the computing time and memory that they require. For this reason, in addition to using appropriate approximations, sophisticated numerical analysis tech niques need to be used. One of the bottlenecks in the NEGF-DFT method is solving the Poisson equation on a large real space grid. For studying systems incorporating a gate voltage it is required to be able to solve this problem with nonperiodic boundary conditions. In order to do this a technique called multigrid is used. This thesis examines the multigrid technique and develops an efficient implementation for the purpose of use in the NEGF-DFT formalism. For large systems, where it is necessary to use especially large real space grids, it is desirable to run simulations on parallel computing clusters to handle the memory requirements and make the code run faster. For this reason a parallel implementation of multigrid is developed and tested for performance. The multigrid tool is incorporated into the NEGF-DFT formalism and tested to ensure that it is properly implemented. A few calculations are made on a benzenedithiol system with gold leads to show the effect of an applied gate voltage.

Thesis (M.S.)--University of Texas at El Paso, 2007. / Title from title screen. Vita. CD-ROM. Includes bibliographical references. Also available online.

Thesis (Ph. D.)--Michigan State University. Electrical and Computer Engineering, 2008. / Title from PDF t.p. (viewed on Apr. 8, 2009) Includes bibliographical references (p. 148-153). Also issued in print.

Thesis (M.S.)--Brigham Young University. Dept. of Mechanical Engineering, 2006. / Includes bibliographical references (p. 81-84).