Numerical Analysis and Scientific Computing Commons^™

Electron- And Photon-Impact Ionization Of Furfural, D. B. Jones, E. Ali, K. L. Nixon, P. Limão-Vieira, M.-J. Hubin-Franskin, J. Delwiche, C. G. Ning, J. Colgan, Andrew J. Murray, Don H. Madison, M .J. Brunger

Physics Faculty Research & Creative Works

The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green's function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a" + 21a' highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation …

Computational Discovery Of Lanthanide Doped And Co-Doped Y₃Al₅O₁₂ For Optoelectronic Applications, Kamal Kumar Choudhary, Aleksandr V. Chernatynskiy, Kiran Mathew, Eric W. Bucholz, Simon R. Phillpot, Susan Sinnott, Richard G. Hennig

Physics Faculty Research & Creative Works

We systematically elucidate the optoelectronic properties of rare-earth doped and Ce co-doped yttrium aluminum garnet (YAG) using hybrid exchange-correlation functional based density functional theory. The predicted optical transitions agree with the experimental observations for single doped Ce:YAG, Pr:YAG, and co-doped Er,Ce:YAG. We find that co-doping of Ce-doped YAG with any lanthanide except Eu and Lu lowers the transition energies; we attribute this behavior to the lanthanide-induced change in bonding environment of the dopant atoms. Furthermore, we find infrared transitions only in case of the Er, Tb, and Tm co-doped Ce:YAG and suggest Tm,Ce:YAG and Tb,Ce:YAG as possible functional materials for …

X-Ray Emission Produced In Charge-Exchange Collisions Between Highly Charged Ions And Argon: Role Of The Multiple Electron Capture, Sebastian Otranto, N. D. Cariatore, Ronald E. Olson

Physics Faculty Research & Creative Works

In this work we use the classical trajectory Monte Carlo method within an eight-electron scheme to theoretically study photonic spectra that follow charge-exchange processes between highly charged ions of charge states 10+, 17+, 18+, and 36+ with neutral argon. The energy range considered is 18 eV/amu to 4 keV/amu, covering typical electron beam ion traps and solar wind energies. The role played by multiple electron capture processes for the different collision systems under consideration is explicitly analyzed and its contribution separated as arising from radiative decay and autoionizing multiple capture. For the present collision systems we find that multiple electron …

Theoretical And Experimental (E, 2e) Study Of Electron-Impact Ionization Of Laser-Aligned Mg Atoms, Sadek Amami, Andrew J. Murray, Al Stauffer, Kate Nixon, Gregory Armstrong, James Colgan, Don H. Madison

Physics Faculty Research & Creative Works

We have performed calculations of the fully differential cross sections for electron-impact ionization of magnesium atoms. Three theoretical approximations, the time-dependent close coupling, the three-body distorted wave, and the distorted wave Born approximation, are compared with experiment in this article. Results will be shown for ionization of the 3s ground state of Mg for both asymmetric and symmetric coplanar geometries. Results will also be shown for ionization of the 3p state which has been excited by a linearly polarized laser which produces a charge cloud aligned perpendicular to the laser beam direction and parallel to the linear polarization. Theoretical and …

Enhanced Rare-Region Effects In The Contact Process With Long-Range Correlated Disorder, Ahmed K. Ibrahim, Hatem Barghathi, Thomas Vojta

Physics Faculty Research & Creative Works

We investigate the nonequilibrium phase transition in the disordered contact process in the presence of long-range spatial disorder correlations. These correlations greatly increase the probability for finding rare regions that are locally in the active phase while the bulk system is still in the inactive phase. Specifically, if the correlations decay as a power of the distance, the rare-region probability is a stretched exponential of the rare-region size rather than a simple exponential as is the case for uncorrelated disorder. As a result, the Griffiths singularities are enhanced and take a non-power-law form. The critical point itself is of infinite-randomness …

Phase Transitions On Random Lattices: How Random Is Topological Disorder?, Hatem Barghathi, Thomas Vojta

Physics Faculty Research & Creative Works

We study the effects of topological (connectivity) disorder on phase transitions. We identify a broad class of random lattices whose disorder fluctuations decay much faster with increasing length scale than those of generic random systems, yielding a wandering exponent of ω = (d−1)/(2d) in d dimensions. The stability of clean critical points is thus governed by the criterion (d+1)ν > 2 rather than the usual Harris criterion dν > 2, making topological disorder less relevant than generic randomness. The Imry-Ma criterion is also modified, allowing first-order transitions to survive in all dimensions d > 1. These results explain a host of puzzling violations …

Strong-Disorder Magnetic Quantum Phase Transitions: Status And New Developments, Thomas Vojta

Physics Faculty Research & Creative Works

This article reviews the unconventional effects of random disorder on magnetic quantum phase transitions, focusing on a number of new experimental and theoretical developments during the last three years. On the theory side, we address smeared quantum phase transitions tuned by changing the chemical composition, for example in alloys of the type A_1-xB_x. We also discuss how the interplay of order parameter conservation and overdamped dynamics leads to enhanced quantum Griffiths singularities in disordered metallic ferromagnets. Finally, we discuss a semiclassical theory of transport properties in quantum Griffiths phases. Experimental examples include the ruthenates Sr_{1-x …}

Effect Of The Center-Of-Mass Approximation On The Scaling Of Electron-Capture Fully Differential Cross Sections, A. L. Harris, Don H. Madison

Physics Faculty Research & Creative Works

We present results for p+He single electron capture and transfer with target excitation using the first Born approximation. The effect of approximating the center of mass of the helium atom and outgoing hydrogen atom at the respective nuclei is explored. Semianalytical results are compared for the calculations with and without the approximation, and it is shown that one must properly account for the center of mass of the atoms. It is also shown that this approximation is the result of the apparent v⁴ scaling that was previously observed with the four-body transfer with target excitation model.

Evidence For Magnetic Clusters In Ni₁₋ₓvₓ Close To The Quantum Critical Concentration, R. Wang, S. Ubaid-Kassis, A. Schroeder, P. J. Baker, F. L. Pratt, S. J. Blundell, T. Lancaster, I. Franke, J. S. Möller, Thomas Vojta

Physics Faculty Research & Creative Works

The d-metal alloy Ni_1-xV_x undergoes a quantum phase transition from a ferromagnetic ground state to a paramagnetic ground state as the vanadium concentration x is increased. We present magnetization, ac-susceptibility and muon-spin relaxation data at several vanadium concentrations near the critical concentration x_c ~ 11.6 % at which the onset of ferromagnetic order is suppressed to zero temperature. Below x_c, the muon data reveal a broad magnetic field distribution indicative of a long-range ordered ferromagnetic state with spatial disorder. We show evidence of magnetic clusters in the ferromagnetic phase and close to the phase …

Rare Regions And Griffiths Singularities At A Clean Critical Point: The Five-Dimensional Disordered Contact Process, Thomas Vojta, John Igo, José A. Hoyos

Physics Faculty Research & Creative Works

We investigate the nonequilibrium phase transition of the disordered contact process in five space dimensions by means of optimal fluctuation theory and Monte Carlo simulations. We find that the critical behavior is of mean-field type, i.e., identical to that of the clean five-dimensional contact process. It is accompanied by off-critical power-law Griffiths singularities whose dynamical exponent z' saturates at a finite value as the transition is approached. These findings resolve the apparent contradiction between the Harris criterion, which implies that weak disorder is renormalization-group irrelevant, and the rare-region classification, which predicts unconventional behavior. We confirm and illustrate our theory by …

Theoretical And Experimental Investigation Of (E, 2e) Ionization Of Argon 3p In Asymmetric Kinematics At Intermediate Energy, Sadek Amami, Melike Ulu, Zehra Nur Ozer, Murat Yavuz, Suay Kazgoz, Mevlut Dogan, Oleg Zatsarinny, Klaus Bartschat, Don H. Madison

Physics Faculty Research & Creative Works

The field of electron-impact ionization of atoms, or (e, 2e), has provided significant detailed information about the physics of collisions. For ionization of hydrogen and helium, essentially exact numerical methods have been developed which can correctly predict what will happen. For larger atoms, we do not have theories of comparable accuracy. Considerable attention has been given to ionization of inert gases and, of the inert gases, argon seems to be the most difficult target for theory. There have been several studies comparing experiment and perturbative theoretical approaches over the last few decades, and generally qualitative but not quantitative agreement is …

Fully Differential Cross Sections For Electron-Impact Excitation-Ionization Of Aligned D₂, Esam Ali, A. L. Harris, J. Lower, E. Weigold, Chuang-Gang Ning, Don H. Madison

Physics Faculty Research & Creative Works

We examine fully differential cross sections for 176 eV electron-impact dissociative excitation-ionization of orientated D2 for transitions to final ion states 2sσ_g, 2pσ_u, and 2pπ_u. In previous work [Phys. Rev. A 88, 062705 (2013)PLRAAN1050-294710.1103/PhysRevA.88.062705], we calculated these cross sections using the molecular four-body distorted wave (M4DW) method with the ground-state D2 wave function being approximated by a product of two Dyson 1s-type orbitals. The theoretical results were compared with experimental measurements for five different orientations of the target molecule (four in the scattering plane and one perpendicular to the scattering plane). For the unresolved …

Theoretical Triple-Differential Cross Sections Of A Methane Molecule By A Proper-Average Method, Hari Chaluvadi, C. G. Ning, Don H. Madison

Physics Faculty Research & Creative Works

For the last few years, our group has calculated cross sections for electron-impact ionization of molecules using the molecular three-body distorted-wave approximation coupled with the orientation-averaged molecular orbital (OAMO) approximation. This approximation was very successful for calculating ionization cross sections for hydrogen molecules and to a lesser extent nitrogen molecules. Recently we used the approximation to calculate single ionization cross sections for the 1t₂ state of methane (CH₄) and we found major discrepancies with the experimental data. Here we investigate the validity of the OAMO approximation by calculating cross sections that have been properly averaged over all …

Phonon Density Of States And Anharmonicity Of Uo₂, Judy W. Pang, Aleksandr V. Chernatynskiy, Bennett C. Larson, William J. Buyers, Douglas L. Abernathy, Kenneth J. Mcclellan, Simon R. Phillpot

Physics Faculty Research & Creative Works

Phonon density of states (PDOS) measurements have been performed on polycrystalline UO₂ at 295 and 1200 K using time-of-flight inelastic neutron scattering to investigate the impact of anharmonicity on the vibrational spectra and to benchmark ab initio PDOS simulations performed on this strongly correlated Mott insulator. Time-of-flight PDOS measurements include anharmonic linewidth broadening, inherently, and the factor of ~7 enhancement of the oxygen spectrum relative to the uranium component by the increased neutron sensitivity to the oxygen-dominated optical phonon modes. The first-principles simulations of quasiharmonic PDOS spectra were neutron weighted and anharmonicity was introduced in an approximate way by …

Criticality And Quenched Disorder: Harris Criterion Versus Rare Regions, Thomas Vojta, José A. Hoyos

Physics Faculty Research & Creative Works

We employ scaling arguments and optimal fluctuation theory to establish a general relation between quantum Griffiths singularities and the Harris criterion for quantum phase transitions in disordered systems. If a clean critical point violates the Harris criterion, it is destabilized by weak disorder. At the same time, the Griffiths dynamical exponent z' diverges upon approaching the transition, suggesting unconventional critical behavior. In contrast, if the Harris criterion is fulfilled, power-law Griffiths singularities can coexist with clean critical behavior, but z' saturates at a finite value. We present applications of our theory to a variety of systems including quantum spin chains, …

Role Of Electron Saddle Swaps In The Photon Spectra Following Li³⁺ Charge-Exchange Collisions With H*(N = 2), Na(3s), Na*(3p), And Li(2s) Targets, Sebastian Otranto, R. Hoekstra, Ronald E. Olson

Physics Faculty Research & Creative Works

The role of electron saddle swaps in collisions of bare Li with metastable hydrogen and alkali-metal atoms is investigated by means of the classical trajectory Monte Carlo method. In particular, we show that oscillations as a function of collision energy in the photon spectra resulting from charge exchange are directly related to the number of potential-saddle crossings that a receding electron can achieve during a given reaction. The range of impact energies spanned is 0.01-50 keV/amu, an area of interest for diagnostic purposes in tokamak nuclear fusion power reactors.

Phonon Thermal Transport Through Tilt Grain Boundaries In Strontium Titanate, Zexi Zheng, Xiang Chen, Bowen Deng, Aleksandr V. Chernatynskiy, Shengfeng Yang, Jinjun Xiong, Youping Chen

Physics Faculty Research & Creative Works

In this work, we perform nonequilibrium molecular dynamics simulations to study phonon scattering at two tilt grain boundaries (GBs) in SrTiO₃. Mode-wise energy transmission coefficients are obtained based on phonon wave-packet dynamics simulations. The Kapitza conductance is then quantified using a lattice dynamics approach. The obtained results of the Kapitza conductance of both GBs compare well with those obtained by the direct method, except for the temperature dependence. Contrary to common belief, the results of this work show that the optical modes in SrTiO₃ contribute significantly to phonon thermal transport, accounting for over 50% of the Kapitza …

Triply Differential (E,2e) Studies Of Phenol, Silva G. Da, R. F. Neves, L. Chiari, D. B. Jones, E. Ali, Don H. Madison, C. G. Ning, K. L. Nixon, M. C. Lopes, M. J. Brunger

Physics Faculty Research & Creative Works

We have measured (e,2e) triple differential cross sections (TDCS) for the electron-impact ionisation of phenol with coplanar asymmetrical kinematics for an incident electron energy of 250 eV. Experimental measurements of the angular distribution of the slow outgoing electrons at 20 eV are obtained when the incident electron scatters through angles of -5°, -10°, and -15°, respectively. The TDCS data are compared with calculations performed within the molecular 3-body distorted wave model. In this case, a mixed level of agreement, that was dependent on the kinematical condition being probed, was observed between the theoretical and experimental results in the binary peak …

Contact Process On Generalized Fibonacci Chains: Infinite-Modulation Criticality And Double-Log Periodic Oscillations, Hatem Barghathi, David Nozadze, Thomas Vojta

Physics Faculty Research & Creative Works

We study the nonequilibrium phase transition of the contact process with aperiodic transition rates using a real-space renormalization group as well as Monte Carlo simulations. The transition rates are modulated according to the generalized Fibonacci sequences defined by the inflation rules A → AB^k and B → A. For k=1 and 2, the aperiodic fluctuations are irrelevant, and the nonequilibrium transition is in the clean directed percolation universality class. For k ≥ 3, the aperiodic fluctuations are relevant. We develop a complete theory of the resulting unconventional "infinite-modulation" critical point, which is characterized by activated dynamical scaling. Moreover, observables …

Dynamical (E,2e) Studies Of Tetrahydropyran And 1,4-Dioxane, J. D. Builth-Williams, G. Da Silva, L. Chiari, D. B. Jones, Hari Chaluvadi, Don H. Madison, M. J. Brunger

Physics Faculty Research & Creative Works

We present experimental and theoretical results for the electron-impact ionization of the highest occupied molecular orbitals of tetrahydropyran and 1,4-dioxane. Using an (e,2e) technique in asymmetric coplanar kinematics, angular distributions of the slow ejected electron, with an energy of 20 eV, are measured when incident electrons at 250 eV ionize the target and scatter through an angle of either -10° or -15°. The data are compared with calculations performed at the molecular 3-body distorted wave level. Fair agreement between the theoretical model and the experimental measurements was observed. The similar structures for these targets provide key insights for assessing the …

Kapitza Resistance Of Si/Sio₂ Interface, Bowen Deng, Aleksandr V. Chernatynskiy, Marat Khafizov, David H. Hurley, Simon R. Phillpot

Physics Faculty Research & Creative Works

A phonon wave packet dynamics method is used to characterize the Kapitza resistance of a Si/SiO₂ interface in a Si/SiO₂/Si heterostructure. By varying the thickness of SiO₂ layer sandwiched between two Si layers, we determine the Kapitza resistance for the Si/SiO ₂ interface from both wave packet dynamics and a direct, non-equilibrium molecular dynamics approach. The good agreement between the two methods indicates that they have each captured the anharmonic phonon scatterings at the interface. Moreover, detailed analysis provides insights as to how individual phonon mode scatters at the interface and their contribution to the Kapitza …

Cms Use Of A Data Federation, Kenneth A. Bloom, C.

Kenneth Bloom Publications

CMS is in the process of deploying an Xrootd based infrastructure to facilitate a global data federation. The services of the federation are available to export data from half the physical capacity and the majority of sites are configured to read data over the federation as a back-up. CMS began with a relatively modest set of use-cases for recovery of failed local file opens, debugging and visualization. CMS is finding that the data federation can be used to support small scale analysis and load balancing. Looking forward we see potential in using the federation to provide more flexibility in the …

Strong-Randomness Infinite-Coupling Phase In A Random Quantum Spin Chain, Fawaz Hrahsheh, José A. Hoyos, Rajesh Narayanan, Thomas Vojta

Physics Faculty Research & Creative Works

We study the ground-state phase diagram of the Ashkin-Teller random quantum spin chain by means of a generalization of the strong-disorder renormalization group. In addition to the conventional paramagnetic and ferromagnetic (Baxter) phases, we find a partially ordered phase characterized by strong randomness and infinite coupling between the colors. This unusual phase acts, at the same time, as a Griffiths phase for two distinct quantum phase transitions, both of which are of infinite-randomness type. We also investigate the quantum multicritical point that separates the two-phase and three-phase regions, and we discuss generalizations of our results to higher dimensions and other …

Flitecam Data Process Validation, Jesse K. Tsai, Sachindev S. Shenoy, Brent Cedric Nicklas, Zaheer Ali, William T. Reach

STAR Program Research Presentations

FLITECAM Data Processing Validation

Many of the challenges that come from working with astronomical imaging arise from the reduction of raw data into scientifically meaningful data. First Light Infrared Test CAMera (FLITECAM) is an infrared camera operating in the 1.0–5.5 μm waveband on board SOFIA (Stratospheric Observatory For Infrared Astronomy). Due to the significant noise from the atmosphere and the camera itself, astronomers have developed many methods to reduce the effects of atmospheric and instrumental emission. The FLITECAM Data Reduction Program (FDRP) is a program, developed at SOFIA Science Center, subtracts darks, removes flats, and dithers images.

This project contains …

Contributions To The Cuore Collaboration, Samuel Joseph Meijer

Physics

This paper describes work done between 2010 and 2013 to contribute to the CUORE collaboration, a physics collaboration searching for neutrinoless double-beta decay in tellurium. Measurement of this decay would indicate fundamental information about the nature of the neutrino. The implementation of a parylene-coated detector frame is described. Also, a temperature stabilization system for an automated gluing system was constructed. An image recognition algorithm is described for locating spots of glue and evaluating their acceptability.

Dynamics Of The Fitzhugh-Nagumo Neuron Model, Zechariah Thurman

Physics

In this paper, the dynamical behavior of the Fitzhugh-Nagumo model is examined. The relationship between neuron input current and the firing frequency of the neuron is characterized. Various coupling schemes are also examined, and their effects on the dynamics of the system is discussed. The phenomenon of stochastic resonance is studied for a single uncoupled Fitzhugh-Nagumo neuron.

Directed Percolation And The Abstract Tile Assembly Model, Tyler Garrett Moore

Graduate Theses and Dissertations

Self-assembly is a process by which simple components build complex structures through local interactions. Directed percolation is a statistical physical model for describing competitive spreading processes on lattices. The author describes an algorithm which can transform a tile assembly system in the abstract Tile Assembly Model into a directed percolation problem, and then shows simulations of the aTAM which support this algorithm. The author also investigates two new constructs designed for Erik Winfree's abstract Tile Assembly Model called the NULL tile and temperature 1.5. These constructs aid the translation between self-assembly and directed percolation and may assist self-assembly researchers in …

Design And Optimization Of Four-Dimensional Cone-Beam Computed To Mography In Image-Guided Radiation Therapy, Moiz Ahmad

Dissertations and Theses (Open Access)

The influence of respiratory motion on patient anatomy poses a challenge to accurate radiation therapy, especially in lung cancer treatment. Modern radiation therapy planning uses models of tumor respiratory motion to account for target motion in targeting. The tumor motion model can be verified on a per-treatment session basis with four-dimensional cone-beam computed tomography (4D-CBCT), which acquires an image set of the dynamic target throughout the respiratory cycle during the therapy session. 4D-CBCT is undersampled if the scan time is too short. However, short scan time is desirable in clinical practice to reduce patient setup time. This dissertation presents the …

Preconditioning Visco-Resistive Mhd For Tokamak Plasmas, Daniel R. Reynolds, Ravi Samtaney, Hilari C. Tiedeman

Mathematics Research

No abstract provided.

Time Dependent Channel Packet Calculation Of Two Nucleon Scattering Matrix Elements, Brian S. Davis

Theses and Dissertations

A new approach to calculating nucleon-nucleon scattering matrix elements using a proven atomic time-dependent wave packet technique is investigated. Wave packets containing centripetal barrier information are prepared in close proximity to nuclear well. This is accomplished by first using an analytic equation to determine the wave packets in a suitable intermediate asymptotic state where the centripetal barrier is negligible. Then, the split operator technique is used to propagate the wave packets back to their original positions under the full Hamiltonian. Here, one wave packet is held stationary while the other is allowed to evolve and explore the nuclear well. Scattering …