Increasing ubiquity of computational resources has enabled simulation of complex electronic systems and modern materials. The PAOFLOW software package is a tool designed to construct and analyze tight binding Hamiltonians from the solutions of DFT calculations. PAOFLOW leverages localized basis sets to greatly reduce computational costs of post-processing QE simulation results, enabling efficient determination of properties such as electronic density, band structures in the presence of electric or magnetic fields, magnetic or spin circular dichroism, spin-texture, Fermi surfaces, spin or anomalous Hall conductivity (SHC or AHC), electronic transport, and more. PAOFLOW's broad functionality is detailed in this work, and several independent studies where PAOFLOW's capabilities directly enabled research on promising candidates for ferroelectric and spintronic based technologies are described. Today, Quantum computers are at the forefront of computational information science. Materials scientists and quantum chemists can use quantum computers to simulate interacting systems of fermions, without having to perform the iterative methods of classical computing. This dissertation also describes a study where the band structure for silicon is simulated for the first time on quantum hardware and broadens this concept for simulating band structures of generic crystalline structures on quantum machines.

Silicon telluride (Si2Te3) and many other tellurium containing compounds show emergent Raman peaks located at ~120 cm-1 and ~140 cm-1 as they age. The origin of these two emergent peaks is controversial in the literature and has been attributed to myriad causes such as the intrinsic Raman modes of the telluride materials, surface oxidation, defects, double resonances, and tellurium precipitates. The controversial nature of these peaks has led to the misidentification of highly degraded materials as pristine and to the misinterpretation of changes in Raman spectra. For the first time, quality thin film and bulk crystals of Si2Te3 are grown using a chemical vapor deposition (CVD) process. We then present a comprehensive and multimodal study of various Si2Te3 samples and find that the two emergent Raman peaks originate from tellurium nano-crystallites formed in the degraded surface layers of Si2Te3. The formation of the tellurium nano-crystallites are shown to be a result of a hydrolysis process in which Si2Te3 reacts with atmospheric water vapor. The challenges involved in the fabrication of Si2Te3 based devices are also discussed and ways in which degradation can be either prevented or reversed are demonstrated. Finally, we present preliminary data which shows promising low voltage switching …

Networks that self-organize in response to information are one of the most central studies in complex systems theory. A new time series analysis tool for studying self-organizing systems is developed and demonstrated. This method is applied to interacting complex swarms to explore the connection between information transport and group size, providing evidence for Dunbar's numbers having a foundation in network dynamics. A complex network model of information spread is developed. This network infodemic model uses reinforcement learning to simulate connection and opinion adaptation resulting from interaction between units. The model is applied to study polarized populations and echo chamber formation, exploring strategies for network resilience and weakening. The model is straightforward to extend to multilayer networks and networks generated from real world data. By unifying explanation and prediction, the network infodemic model offers a timely step toward understanding global collective behavior.

Observations of quasars at the highest accessible redshifts have revealed supermassive black holes (SMBHs) with masses much too massive to be accounted for by the growth mechanisms observed in the local universe. Masses up to 10 10 M ⊙ up to z~7 seem to suggest some type of secular evolution or external influence to feed the earliest SMBHs at extremely high rates. Observations at such redshifts come at expensive technical cost and require significant dedicated space-telescope observing time. However, in the z~4 regime, SMBHs are still relatively young, exhibit extreme growth rates, and are economically accessible for both frequent shallow snapshots as well as deep observations. In this dissertation, the accretion mechanisms of z~4 quasars and the structure of their host galaxies and nearby companions are investigated to search for evolution over cosmic time as well as outside influence on star formation rates (SFRs) and SMBH growth. Building the longest available X-ray light curves of four representative radio-quiet quasars, X-ray variability is evaluated at timescales from days to years in the rest frame, and robust simulations allow both qualitative and quantitate measurements of variability to compare with samples at lower redshifts. At all timescales, X-ray variability is consistent with or …

Optical control of coherent quantum systems has many methods and applications. In this defense we will discuss the effects of an electric field interacting with molecules with dipole moments. The theoretical study of such molecules will consist of two-level atom and a three-level atom in the λ configuration. The methods that will be discussed are population trapping using both bright and dark starts obtained by both STIRAP and CHIRAP pulses. The application to be discussed is how to create a room temperature maser.

Significant sub-systems were created and others enhanced providing a platform for an order of magnitude precision increase of the small 4He interval - 23P1→23P2 laser spectroscopy measurement, as well as other helium transitions. These measurements serve as tests of helium theory and quantum electro-dynamics in general. Many improvements to the original experiment are discussed and characterized. In particular, counting speed increased 10x, the signal level was doubled, a novel Doppler shift minimization technique was implemented, a control node re-architecture was realized along with many useful features, and the development environment was updated. An initial 28% precision improvement was achieved also providing a foundation for additional gain via a created smaller and more heavily windowed vacuum cavity and picomotor controls.

Using multiple theoretical methods, comprehensive calculations are performed to create a new and more comprehensive data set for elastic scattering and related transport cross sections for collisions of (H$^+$ + H), (H + H) and (He$^{2+}$ + H) in the center-of-mass energy frame. In proton-atomic hydrogen collisions, we have significantly updated and extended previous work of elastic scattering, charge transfer and related transport integral and differential cross sections in the center-of-mass energy range $10^{-4} - 10^4$ eV where the multi-channel molecular orbital approach (MO3) is used. For atomic hydrogen-hydrogen collisions, similar updates have been made of elastic scattering and spin exchange differential and integral cross sections, also for the H + H collision the ionization and negative ion formation cross sections are provided in energy range (1-20 KeV) by use of the 'hidden crossing' theoretical framework. For collisions of alpha particles with atomic hydrogen we have computed the elastic scattering cross section in the center-of-mass energy range $10^{-4} - 10^8$ eV. In this case, at the lowest energies where elastic scattering greatly dominates other reaction channels, a single-channel quasi-molecular-orbital approach (MO1) is used. With the opening of inelastic channels at higher energies the multi-channel atomic-orbital, close-coupling method is applied, and …

Ultrasonic wave propagation through a two-dimensional nonreciprocal phononic crystal with asymmetric aluminum rods in viscous water is studied for its application in Anderson localization and trapping of acoustic energy. A one-dimensional disorder in the otherwise 2D periodic crystal is introduced by disorienting the asymmetric rods along the rows and by keeping them equally oriented along the columns. An exponential decay of sound waves travelling along the direction of disorder is observed demonstrating Anderson localization whereas sound propagates as extended wave along the ordered direction. Localization length for the case of strong disorder with high randomness in the orientation of rods and weak disorder with weak fluctuations in the orientation of rods is evaluated. The degree of randomness in the orientation of the rods controls the localization length of the wave. Thouless's theoretical prediction for the scaling of Lyapunov exponent with disorder is experimentally observed for weak disorder at frequency in the transmission band and anomalous scaling is observed for band edge frequency. Transmission spectra of acoustic waves is also measured for opposite direction of propagation and nonreciprocity is observed for the exponentially weak transmission in the disordered direction as well as for extended states in the ordered direction. Breaking of …