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Dynamic Exchange-Correlation Functional For Bandgap Optimization: Reparametrization And Machine Learning, Viviana Faride Dovale Farelo

Graduate Theses, Dissertations, and Problem Reports (ETD)

This dissertation explores predicting the physical properties of solids using first-principles methods, with a focus on Density Functional Theory (DFT). DFT uses the electronic density within a material to predict its properties, simplifying the treatment of electron-electron interactions and allowing the study of realistic systems with a balanced treatment between accuracy and computational efficiency. Additionally, machine learning (ML) is employed to create correlations between some physical properties of solids and other properties or parameters that are more difficult to calculate.

The main problem addressed in this study is adjusting the parameters in the Strongly Constrained and Appropriately Normed (SCAN) semilocal …

A Floquet Solver For Time Periodic Open Quantum Systems, Fenton Ross Clawson

Graduate Theses, Dissertations, and Problem Reports (ETD)

Computational physics has been a backbone of experimental and theoretical physics since the 1940’s, when the first nuclear bomb and ballistic simulations were per- formed at Los Alamos Laboratory. Nowadays, however, simulation of open quan- tum systems has been formalized into coding packages and user-friendly functions, such as QuTiP or Qiskit, which allow users to simulate these systems without hav- ing the in-depth knowledge required to build the computational backbone from the ground-up. With the shift in modern quantum physics towards the realization of quantum computation, a strong computational background is still necessary to lend validity to theoretical results and …

An Exploration Of Misconceptions In Introductory Physics, Christopher Mattthew Wheatley

Graduate Theses, Dissertations, and Problem Reports (ETD)

The study of student misconceptions about physics concepts has long been an important area of inquiry in physics education research (PER). The research discussed in this dissertation builds upon the developments in PER by exploring the prevalence of consistently held undergraduate student misconceptions in introductory calculus-based physics. This thesis explores the nature of student misconceptions, mistakes, and naive answering patterns in both introductory undergraduate Newtonian mechanics and electromagnetism by applying a network analytic technique called module analysis to student responses to different concept inventories from institutions of various levels of incoming physics preparation. Each study applying these methods also demonstrates …

Understanding Sextupole, T. Zolkin, I. Morozov, S. Nagaitsev

Physics Faculty Publications

In this study, we reassess the dynamics within a simple accelerator lattice featuring a single degree of freedom and incorporating a sextupole magnet. In the initial segment, we revisit the Hénon quadratic map, a representation of a general transformation with quadratic nonlinearity. In the subsequent section, we unveil that a conventional sextupole is essentially a composite structure, comprising an integrable McMillan sextupole and octupole, along with non-integrable corrections of higher orders. This fresh perspective sheds light on the fundamental nature of the sextupole magnet, providing a more nuanced understanding of its far-from-trivial chaotic dynamics. Importantly, it enables the description of …

Operation Of A Longitudinally Polarized Solid Nuclear Target Of Clas12, P. Pandey, J. Brock, T. Kageya, C. Keith, S. Kuhn, V. Lagerquist, J. Maxwell, X. Wei

Physics Faculty Publications

A suite of experiments measuring spin observables in electron-nucleon scattering (dubbed Run Group C) was recently executed in Jefferson Lab. These experiments involved the scattering of a polarized 11 GeV electron beam from longitudinally polarized nucleon targets located within the CLAS12 spectrometer in Hall B. The dynamically polarized target used in these experiments was designed and constructed exclusively for operation inside CLAS12 and further optimized for the requirements of Run Group C. We report on the complete target setup, operational experience with the target, the benchmarks achieved using various polarizable and unpolarized materials as well as the preliminary target polarization …

Towards Unpolarized Gpds From Pseudo-Distributions, Hervé Dutrieux, Robert G. Edwards, Colin Egerer, Joseph Karpie, Christopher Monahan, Kostas Orginos, Anatoly Radyushkin, David Richards, Eloy Romero, Savvas Zafeiropoulos

Physics Faculty Publications

We present an exploration of the unpolarized isovector proton generalized parton distributions (GPDs) H^u−d(x, ξ, t) and E^u−d(x, ξ, t) in the pseudo-distribution formalism using distillation. Taking advantage of the large kinematic coverage made possible by this approach, we present results on the moments of GPDs up to the order x³ — including their skewness dependence — at a pion mass m_π = 358 MeV and a lattice spacing a = 0.094 fm.

Conformal Bk Equation At Qcd Wilson-Fisher Point, I. Balitsky, G. A. Chirilli

Physics Faculty Publications

High-energy scattering in pQCD in the Regge limit is described by the evolution of Wilson lines governed by the BK equation [1, 2]. In the leading order, the BK equation is conformally invariant and the eigenfunctions of the linearized BFKL equation are powers. It is a common belief that at d ≠ 4 the BFKL equation is useless since unlike d = 4 case it cannot be solved by usual methods. However, we demonstrate that at critical Wilson-Fisher point of QCD the relevant part of NLO BK restores the conformal invariance so the solutions are again powers. As a check …

Proof Of Principle For A Self-Governing Prediction And Forecasting Reward Algorithm, Jose Osvaldo Gonzalez-Hernandez, Jonathan Marino, Ted Rogers, Brandon Velasco

Physics Faculty Publications

We use Monte Carlo techniques to simulate an organized prediction competition between a group of scientific experts acting under the influence of a "self-governing" prediction reward algorithm. Our aim is to illustrate the advantages of a specific type of reward distribution rule that is designed to address some of the limitations of traditional forecast scoring rules. The primary extension of this algorithm as compared with standard forecast scoring is that it incorporates measures of both group consensus and question relevance directly into the reward distribution algorithm. Our model of the prediction competition includes parameters that control both the level of …

Phenomenology Of Tmd Parton Distributions In Drell-Yan And Z⁰ Boson Production In A Hadron Structure Oriented Approach, F. Aslan, M. Boglione, J. O. Gonzalez-Hernandez, T. Rainaldi, T. C. Rogers, A. Simonelli

Physics Faculty Publications

We present a first practical implementation of a recently proposed hadron structure oriented (HSO) approach to transverse momentum dependent (TMD) phenomenology applied to Drell-Yan-like processes, including lepton pair production at moderate Q² and Z⁰ boson production. We compare and contrast general features of our methodology with other common practices and emphasize aspects that we view as improvements. Separately, we discuss the importance of treatments that preserve various theoretical properties of the nonperturbative parts of TMD parametrizations for future applications that have the extraction of hadron structure as a primary goal. These include the HSO’s preservation of a basic TMD parton-model-like …

F₀(1370) And F₀(980) Controversies From Dispersive Data Analyses, Jose R. Pelaez, A. Rodas, J. Ruiz De Elvira

Physics Faculty Publications

We report on our recent works on dispersive analyses of ππ → ππ and ππ → K ¯ K scattering data and their use to address two controversial aspects of the f₀(1370) and f₀(980) scalar mesons. First, we show with model-independent techniques that the f₀(1370) pole does indeed appear in meson–meson scattering data, although there is tension between its values in the ππ and K ¯ K channels. Second, we explain the proper interpretation of the f₀(980) pole residue, which would otherwise lead to branching ratios larger than one. We have also provided simple ππ → ππ data parameterizations that …

Charge Lifetime Improvement Of The Continuous Electron Beam Accelerator Facility Photogun With A Biased Anode, J. T. Yoskowitz, G. A. Krafft, G. Palacios-Serrano, S.A.K. Wijethunga, J. Grames, J. Hansknecht, C. Hernandez-Garcia, M. Poelker, M. L. Stutzman, R. Suleiman, C. A. Valerio-Lizarraga, S. B. Van Der Geer

Physics Faculty Publications

GaAs photocathodes in dc high-voltage photoguns are highly susceptible to ion back-bombardment, which reduces the photocathode quantum efficiency and limits the useful operating lifetime for producing polarized electron beams. This paper demonstrates that applying a small positive bias to the photogun anode can significantly suppress ion back-bombardment and increase charge lifetime. This technique was studied extensively using the Continuous Electron Beam Accelerator Facility photogun, where highly polarized electron beams created using a strained-superlattice GaAs/GaAsP photocathode were used and charge lifetimes improved by almost a factor of 2. A new simulation code ionator was developed to model ion production and tracking …

Radiation Pressure Induced Oscillations Of An Optically Levitating Mirror, Satyam Shekhar Jha, Tal Carmon, Fan Cheng, Lev Deych

Publications and Research

Optical Fabry–Perot cavity with a movable mirror is a paradigmatic optomechanical system. While usually the mirror is supported by a mechanical spring, it has been shown that it is possible to keep one of the mirrors in a stable equilibrium purely by optical levitation without any mechanical support. In this work, we expand previous studies of the nonlinear dynamics of such a system by demonstrating a possibility for mechanical parametric instability and the emergence of the “phonon laser” phenomenon.

Effective Size Of A Parity-Time-Symmetric Dimer, Li Ge

Publications and Research

Parity-time (PT)-symmetric dimers were introduced to highlight the unusual properties of non-Hermitian systems that are invariant after a combined parity and time reversal operation. They are also the building blocks of a variety of symmetry and topologically protected structures, especially on integrated photonic platforms. As the name suggests, it consists of two coupled oscillators, which can be optical, mechanical, electronic, and so on in nature. In this article, we show that its effective size, defined by the number of lattice sites inversely proportional to the lattice momentum, is surprisingly three instead of two from the perspective of energy quantization. More …

Identifying Students’ Incorrect Common-Sense Knowledge In Forces And Motion: Recommendations For Developing Computer-Based Learning Media, Ahmad Ridlotul Adha, Sutopo Sutopo, Nasikhuddin Nasikhuddin

Jurnal Pendidikan Sains

Conceptual understanding is a crucial area in physics education research, focusing on students’ comprehension of fundamental principles. Force and motion, integral topics within this field, are inherently linked to students’ daily experiences. Numerous studies have identified the persistence of common sense knowledge among students. This research presents a literature review aimed at identifying such consistently held misconceptions. We analyzed 17 papers sourced from Publish or Perish 8, Google Scholar, and Scopus. Our analysis revealed that the concepts of impetus and active force are the most persistent forms of common sense knowledge, influenced by real-life experiences. Additionally, students’ difficulties with kinematics …

Analyzing Physics Students’ Misconceptions About Simple Electrical Circuits, Sapta Adiguna, Shinta Dewi Susanti, Sentot Kusairi, Iwan Setiawan

Jurnal Pendidikan Sains

This study investigates the prevalence and types of misconceptions among first-year Physics Education students regarding simple electrical circuits using the Simple Electric Circuits Diagnostic Test (SECDT). Employing a quantitative descriptive approach, the research analyzes responses from a sample of 42 students, selected through convenience sampling. The SECDT, a three-tier diagnostic instrument with a reliability of 0.69, identifies student misconceptions by categorizing responses into scientific knowledge, misconceptions, no understanding, and lack of knowledge. The results indicate significant gender differences in the types and prevalence of misconceptions. Male students exhibited a higher percentage of misconceptions (77.5%) compared to female students (62.8%). Notably, …

The Influence Of Predict, Observe, And Explain (Poe) Learning Accompanied By Formative Assessment On Misconceptions And Mastery Of Students’ Concepts Of Temperature And Heat Material, Ahmad Ilmar, Sentot Kusairi, Khusaini Khusaini

Jurnal Pendidikan Sains

High misconceptions and students’ mastery of concepts that are low enough are detected in temperature and heat material. To overcome this, teachers must apply learning strategies that are able to actively involve students in observation activities, namely the POE learning strategy. However, POE learning is not always easy to apply, students are still weak in communicating the results of their experiments. Therefore, a way is needed that helps students during the learning process to be more confident and not afraid when asked to argue, namely with formative assessment. POE learning accompanied by formative assessment aims to enable students to understand …

Lithium Tetraborate As A Neutron Scintillation Detector: A Review, Elena Echeverria, John W. Mcclory, Lauren Samson, Katherine Shene, Juan A. Colon Santana, Yaroslav V. Burak, Volodymyr T. Adamiv, Ihor M. Teslyuk, Lu Wang, Wai-Ning Mei, Kyle A. Nelson, Douglas S. Mcgregor, Peter A. Dowben, Carolina C. Ilie, James C. Petrosky, Archit Dhingra

Faculty Publications

The electronic structure and translucent nature of lithium tetraborate (Li₂B₄O₇) render it promising as a scintillator medium for neutron detection applications. The inherently large neutron capture cross-section due to ¹⁰B and ⁶Li isotopes and the ease with which Li₂B₄O₇ can be enriched with these isotopes, combined with the facile inclusion of rare earth dopants (occupying the Li⁺ sites), are expected to improve the luminescent properties, as well as the neutron detection efficiency, of Li₂B₄O₇. The electronic structure of both doped …

Information-Rich 6d Single-Molecule Imaging Design Using Optimization, Tingting Wu

McKelvey School of Engineering Graduate Student Theses & Dissertations

When studying biochemical processes, localizing the targets alone will not paint a complete picture. We also need techniques to probe how biomolecules interact with one another, including how molecules are organized into larger structures, how they are oriented with respect to surrounding molecules, and how local chemical parameters, like pH and hydrophobicity, vary spatially and temporally. My dissertation focuses on single-molecule orientation localization microscopy (SMOLM, Chapter 1). The objective is to develop imaging techniques for measuring how molecules are oriented with respect to their surrounding molecules, namely, 3D orientation. Achieving optimal imaging performance requires careful design of both the forward …

Computing An Image Of Objects Hiding Behind A Black Hole, Shannon Harding

Honors Program Theses and Projects

Gravitational lensing is the bending of light rays around a black hole. The goal of this project was to produce a computer code that would model light rays coming from a grid of objects set behind a rotating black hole. Using these light rays, we produced an image illustrating how this background of objects would appear to an observer on Earth. This was done by creating a MATLAB code to model the paths of multiple light rays at a time. This code was then used to help check and correct a C++ code that produced an image. Over the semester, …

Shock-Wave Tolerant Phase Reconstruction Algorithm For Shack–Hartmann Wavefront Sensor Data, Thomas E. Defoor, Matthew Kalensky, Matthew R. Kemnetz, Timothy J. Bukowski, Mark F. Spencer

Faculty Publications

We develop a phase reconstruction algorithm for the Shack–Hartmann wavefront sensor (SHWFS) that is tolerant to phase discontinuities, such as the ones imposed by shock waves. In practice, this algorithm identifies SHWFS locations where the resultant tilt information is affected by the shock and improves the tilt information in these locations using the local SHWFS observation-plane irradiance patterns. The algorithm was shown to work well over the range of conditions tested with both simulated and experimental data. In turn, the reconstruction algorithm will enable robust wavefront sensing in transonic, supersonic, and hypersonic environments.

Radio Insights Into Gamma-Ray Mysteries, Seth M. Bruzewski

Physics & Astronomy ETDs

In the time since its launch, the \textit{Fermi Gamma-Ray Space Telescope} has provided new and unparalleled views of the $\gamma$-ray sky, dramatically increasing our understanding of sources of high-energy radiation. During that same time, however, its ``unassociated'' sources have provided a consistent mystery: approximately one third of the modern gamma-ray sky remains completely unaccounted for in other electromagnetic regimes. While some of the fainter sources simply pose challenges in achieving the necessary signal-to-noise ratio, others are well constrained and have resisted traditional investigations for years, and in some cases, for over a decade. Radio astronomy has traditionally been the best …

Volumetric Imaging Using The Pupil-Matched Remote Focusing Technique In Light-Sheet Microscopy, Sayed Hassan Dibaji Foroushani

Optical Science and Engineering ETDs

ABSTRACT

The dissertation explores innovative techniques in light sheet microscopy, a pivotal tool in biomedical imaging, to enhance its speed, resolution, and efficiency in capturing dynamic biological processes. Light sheet microscopy allows for quick 3D imaging of biological specimens ranging from cells to organs with high spatiotemporal resolution, large field-of-view, and minimal damage, making it vital for in vivo imaging.

The first project introduces a novel optical concept designed to optimize Axially Swept Light Sheet Microscopy (ASLM). This technique is crucial for imaging specimens ranging from live cells to chemically cleared organs due to its versatility across different immersion media. …

Modeling Lithographic Quantum Dots And Donors For Quantum Computation And Simulation, Mitchell Ian Brickson

Physics & Astronomy ETDs

Our first focus is on few-hole quantum dots in germanium. We use discontinous Galerkin methods to discretize and solve the equations of a highly detailed k·p model that describes these systems, enabling a better understanding of experimental magnetospectroscopy results. We confirm the expected anisotropy of single-hole g-factors and describe mechanisms by which different orbital states have different g-factors. Building on this, we show that the g-factors in Ge holes are suciently sensitive to details of the device electrostatics that magnetospectroscopy data can be used to make a prediction of the underlying confinement potential. The second focus is on designing quantum …

Novel Integrated Sachs-Wolfe Effect From Early Dark Energy, Tristan L. Smith, J. T. Giblin Jr., M. Amin, M. Gerhardinger, E. Florio, M. Cerep, S. Daniels

Physics & Astronomy Faculty Works

We study the nonlinear effects of minimally coupled, massless, cosmological scalar fields on the cosmic microwave background (CMB). These fields can exhibit postrecombination parametric resonance and subsequent nonlinear evolution leading to novel contributions to the gravitational potential. We compute the resulting contributions to the CMB temperature anisotropies through the time variation of the gravitational potential (i.e., the integrated Sachs-Wolfe (ISW) effect). We find that fields that constitute 5% of the total energy density and become dynamical at z_c ≃ 10⁴ can produce marginally observable ISW signals at multipoles ℓ ≃ 2000. Fields that become dynamical at earlier times …

Comparative Analysis Of Interacting Stepped Dark Radiation, N. Schöneberg, G. F. Abellán, T. Simon, A. Bartlett, Y. Patel, Tristan L. Smith

Physics & Astronomy Faculty Works

Models that address both the Hubble and S₈ tensions with the same mechanism generically cause a prerecombination suppression of the small scale matter power spectrum. Here we focus on two such models. Both models introduce a self-interacting dark radiation fluid scattering with dark matter, which has a step in its abundance around some transition redshift. In one model, the interaction is weak and with all of the dark matter whereas in the other it is strong but with only a fraction of the dark matter. The weakly interacting case is able to address both tensions simultaneously and provide a …

Ultrafast Electronic Relaxation Pathways Of The Molecular Photoswitch Quadricyclane, Kurtis D. Borne, Joseph C. Cooper, Michael N. R. Ashfold, Julien Bachmann, Surjendu Bhattacharyya, Rebecca Boll5, Matteo Bonanomi, Michael Bosch, Carlo Callegari, Martin Centurion, Marcello Coreno, Basile F. E. Curchod, Miltcho B. Danailov, Alexander Demidovich, Michele Di Fraia, Benjamin Erk, Davide Faccialà, Raimund Feifel, Ruaridh J. G. Forbes, Christopher S. Hansen, David M. P. Holland, Rebecca A. Ingle, Roland Lindh, Lingyu Ma, Henry G. Mcghee, Sri Bhavya Muvva, Joao Pedro Figueira Nunes, Asami Odate, Shashank Pathak, Oksana Plekan, Kevin C. Prince, Primoz Rebernik, Arnaud Rouzée, Artem Rudenko, Alberto Simoncig, Richard J. Squibb, Anbu Selvam Venkatachalam, Caterina Vozzi, Peter M. Weber, Adam Kirrander, Daniel Rolles

Martin Centurion Publications

The light-induced ultrafast switching between molecular isomers norbornadiene and quadricyclane can reversibly store and release a substantial amount of chemical energy. Prior work observed signatures of ultrafast molecular dynamics in both isomers upon ultraviolet excitation but could not follow the electronic relaxation all the way back to the ground state experimentally. Here we study the electronic relaxation of quadricyclane after exciting in the ultraviolet (201 nanometres) using time-resolved gas-phase extreme ultraviolet photoelectron spectroscopy combined with non-adiabatic molecular dynamics simulations. We identify two competing pathways by which electronically excited quadricyclane molecules relax to the electronic ground state. The fast pathway (<100 femtoseconds) is distinguished by effective coupling to valence electronic states, while the slow pathway involves initial motions across Rydberg states and takes several hundred femtoseconds. Both pathways facilitate interconversion between the two isomers, albeit on different timescales, and we predict that the branching ratio of norbornadiene/ quadricyclane products immediately after returning to the electronic ground state is approximately 3:2.

Radiative Alpha Capture On Carbon-12, Ling Gan

Theses and Dissertations

In this thesis, we used Effective Field Theory (EFT) to calculate the radiative ALPHA capture on 12C . This reaction is considered the “holy grail” in nuclear astrophysics because it determines the relevant abundance of 16O and 12C . We considered the E1 transition from initial p-wave at energy around the Gamow energy E_G =0.3MeV.The theoretical formula for the cross section is obtained by fitting the EFT parameters to the phase shift and S-factor data. We find the Effective Range Expansion (ERE) parameters describing the ALPHA-wave phase shift are fine tuned. The shallow bound state and the resonance ALPHA-wave …

Quantum Computers For Nuclear Physics, Muhammad F. Yusf

Theses and Dissertations

We explore the paradigm shift in quantum computing and quantum information science, emphasizing the synergy between hardware advancements and algorithm development. Only now have the recent advances in quantum computing hardware, despite a century of quantum mechanics, unveiled untapped potential, requiring innovative algorithms for full utilization. Project 1 addresses quantum applications in radiative reactions, overcoming challenges in many-fermion physics due to imaginary time evolution, stochastic methods like Monte Carlo simulations, and the associated sign problem. The methodology introduces the Electromagnetic Transition System and a general two-level system for computing radiative capture reactions. Project 2 utilizes Variational Quantum Eigensolver (VQE) to …

Characterization Of Isomeric States In Neutron-Rich Nuclei Approaching N = 28, Timilehin Hezekiah Ogunbeku

Theses and Dissertations

The investigation of isomeric states in neutron-rich nuclei provides useful insights into the underlying nuclear configurations, and understanding their occurrence along an isotopic chain can inform about shell evolution. Recent studies on neutron-rich Si isotopes near the magic number N = 20 and approaching N = 28 have revealed the presence of low-lying states with intruder configurations, resulting from multiple-particle, multiple-hole excitations across closed shell gaps. The characterization of these states involves measuring their half-lives and transition probabilities.

In this study, a new low-energy (7/2⁻₁) isomer at 68 keV in ³⁷Si was accessed via beta decay …

Advancements In Time Resolved Spectroscopy And Nonlinear Microscopy, Bryan Semon

Theses and Dissertations

Non-linear optical processes such as coherent anti-Stokes Raman scattering and sum frequency generation offer a view into the chemical and biological interactions of molecules that is distinctly different from linear techniques like near infra-red and fluorescence. This insight comes at a cost: non-linear techniques are more sensitive to external perturbations of the system, increasing the noise and decreasing the repeatability of the data. We work here on both aspects of these non-linear techniques, taking advantage of their power to offer new imaging techniques as well as working to quantify and reduce the non-resonant noise inherent to the system. In pursuit …