Atomic, Molecular and Optical Physics Commons^™

Electronic Structure Discretization And Compression Using Diagonal Basis Sets, Casey Lee Dowdle

Dartmouth College Ph.D Dissertations

Numerically solving the electronic structure problem is a fundamentally difficult problem due to the exponential growth in the dimension of the Hilbert space as the system size increases. In order to solve problems at a chemically relevant accuracy, both the choice of basis set and numerical method are important factors that are intrinsically connected.

In this thesis, we study the discretization and resulting compression of electronic Hamiltonians using diagonal basis sets. A diagonal basis set approximately diagonalizes the matrix and tensor representations of the one- and two-body potentials. This can reduce storage, simplify matrix-vector products, and lower the complexity of …

Applying The Lagrangian Variational Method To Atom Interferometry, Jeffrey W. Heward

College of Graduate Studies: Theses & Dissertations

Atom interferometry in Bose-Einstein condensate systems has emerged as a promising technique for precision metrology. The dynamics of these systems are well-described by the Gross-Pitaevskii equation (GPE), but direct numerical solution of this equation is infeasible for realistic systems. We use the Lagrangian Variational Method (LVM) to approximate solutions of the GPE in 1D and 3D, and we compare the LVM results to the exact solutions. We also present 3D LVM results for a case where numerical solution of the GPE is infeasible.

Modeling Of Light Filamentation For Nonlinear Imaging And Waveguiding, Nicholas Bagley

Mathematics Theses and Dissertations

Ultrashort pulses are capable of extremely high powers; in addition to enabling various applications in defense, sensing, and imaging, they provide a useful arena in which to study nonlinear optical phenomena that are observable only at high intensities. Due to these effects, which can include ionization and thermal blooming, simulation of ultrashort pulse propagation is a complicated multiphysics problem. We provide an overview of techniques used to simulate the propagation of ultrashort pulses in the nonlinear regime, including the formation of light filaments due to the competition of Kerr self-focusing and defocusing (e.g. via plasma generation). We discuss both carrier-resolved …

Pt-Symmetry And Eigenmodes, Tamara Gratcheva

University Honors Theses

Spectra of systems with balanced gain and loss, described by Hamiltonians with parity and time-reversal (PT) symmetry is a rich area of research. This work studies by means of numerical techniques, how eigenvalues and eigenfunctions of a Schrodinger operator change as a gain-loss parameter changes. Two cases on a disk with zero boundary conditions are considered. In the first case, within the enclosing disk, we place a parity (P) symmetric configuration of three smaller disks containing gain and loss media, which does not have PT-symmetry. In the second case, we study a PT-symmetric configuration …

Generalizations Of The Hardy Spaces And The Schwarz Boundary Value Problem, William L. Blair

Graduate Theses and Dissertations

We prove that many of the boundary properties associated with functions in the classic holomorphic Hardy spaces on the complex unit disk are present in Hardy classes of solutions to certain nonhomogeneous Cauchy-Riemann equations and higher-order generalizations of these equations. Also, we explicitly solve generalizations of the Schwarz boundary value problem on the complex unit disk and the upper-half plane when the boundary condition is in terms of boundary values in the sense of distributions.

Modeling And Numerical Analysis Of The Cholesteric Landau-De Gennes Model, Andrew L. Hicks

LSU Doctoral Dissertations

This thesis gives an analysis of modeling and numerical issues in the Landau-de Gennes (LdG) model of nematic liquid crystals (LCs) with cholesteric effects. We derive various time-step restrictions for a (weighted) $L^2$ gradient flow scheme to be energy decreasing. Furthermore, we prove a mesh size restriction, for finite element discretizations, that is critical to avoid spurious numerical artifacts in discrete minimizers that is not well-known in the LC literature, particularly when simulating cholesteric LCs that exhibit ``twist''. Furthermore, we perform a computational exploration of the model and present several numerical simulations in 3-D, on both slab geometries and spherical …

Applications Of Machine Learning Algorithms In Materials Science And Bioinformatics, Mohammed Quazi

Mathematics & Statistics ETDs

The piezoelectric response has been a measure of interest in density functional theory (DFT) for micro-electromechanical systems (MEMS) since the inception of MEMS technology. Piezoelectric-based MEMS devices find wide applications in automobiles, mobile phones, healthcare devices, and silicon chips for computers, to name a few. Piezoelectric properties of doped aluminum nitride (AlN) have been under investigation in materials science for piezoelectric thin films because of its wide range of device applicability. In this research using rigorous DFT calculations, high throughput ab-initio simulations for 23 AlN alloys are generated.

This research is the first to report strong enhancements of piezoelectric properties …

Correlated Positron-Electron Orbital (Cpeo): A Novel Method That Models Positron-Electron Correlation In Virtual Ps At The Mean-Field Level, Kevin E. Blaine

Theses and Dissertations

The Correlated Positronic-Electronic Orbital (CPEO) method was developed and implemented to capture correlation effects at between the positron and electron in the modeling of systems that involve a bound positron. Methods that effectively model these systems require many hundred basis functions and use a mean field approach as the beginning step. CPEO builds an orbital for virtual Positronium (Ps) that contains a positron in a bound state along with an accompanying electron to the larger system. Assigning the virtual Ps orbital allows for the two particle variational optimization in conjunction with the other particles that compose the whole system. This …

A Computationally-Efficient Bound For The Variance Of Measuring The Orientation Of Single Molecules, Tingting Wu, Tianben Ding, Hesam Mazidi, Oumeng Zhang, Matthew D. Lew

Electrical & Systems Engineering Publications and Presentations

Modulating the polarization of excitation light, resolving the polarization of emitted fluorescence, and point spread function (PSF) engineering have been widely leveraged for measuring the orientation of single molecules. Typically, the performance of these techniques is optimized and quantified using the Cramér-Rao bound (CRB), which describes the best possible measurement variance of an unbiased estimator. However, CRB is a local measure and requires exhaustive sampling across the measurement space to fully characterize measurement precision. We develop a global variance upper bound (VUB) for fast quantification and comparison of orientation measurement techniques. Our VUB tightly bounds the diagonal elements of the …

A Short Remark On Vortex As Fluid Particle From Neutrosophic Logic Perspective, Victor Christianto, Florentin Smarandache

Branch Mathematics and Statistics Faculty and Staff Publications

In a previous paper in this journal (IJNS), it is mentioned about a possible approach to re-describe QED without renormalization route. As it is known that in literature, there are some attempts to reconcile vortex-based fluid dynamics and particle dynamics. Some attempts are not quite as fruitful as others. As a follow up to previous paper, the present paper will discuss two theorems for developing unification theories, and then point out some new proposals including by Simula (2020) on how to derive Maxwell equations in superfluid dynamics setting; this could be a new alternative approach towards “fluidicle” or “vorticle” model …

Equilibrium Structures And Thermal Fluctuations In Interacting Monolayers, Emmanuel Rivera

Williams Honors College, Honors Research Projects

Coherency strains appear in interacting atomic monolayers due to differing bond lengths, which can arise from different materials or geometries. Examples include extended monolayers interacting with a substrate and the interacting walls of a multi-walled carbon nanotube. These strains can induce various equilibrium configurations, which we will analyze by means of a phenomenological model that incorporates forces from bond stretching and bending within each layer and the weak van der Waals interactions connecting the separate layers. We vary the strengths of each interaction to explore their effects on equilibrium structures, and the specific case of a two-walled carbon nanotube is …

Understanding The Nature Of Nanoscale Wetting Through All-Atom Simulations, Oliver Evans

Williams Honors College, Honors Research Projects

The spreading behavior of spherical and cylindrical water droplets between 30Å and 100Å in radius on a sapphire surface is investigated using all-atom molecular dynamics simulations for durations on the order of tens of nanoseconds. A monolayer film develops rapidly and wets the surface, while the bulk of the droplet spreads on top of the monolayer, maintaining the shape of a spherical cap. Unlike previous simulations in the literature, the bulk radius is found to increase to a maximum value and receed as the monolayer continues to expand. Simple time and droplet size dependence is observed for monolayer radius and …

Building And Validating A Model For Investigating The Dynamics Of Isolated Water Molecules, Grant Cates

Senior Theses

Understanding how water molecules behave in isolation is vital to understand many fundamental processes in nature. To that end, scientists have begun studying crystals in which single water molecules become trapped in regularly occurring cavities in the crystal structure. As part of that investigation, numerical models used to investigate the dynamics of isolated water molecules are sought to help bolster our fundamental understanding of how these systems behave. To that end, the efficacy of three computational methods—the Euler Method, the Euler-Aspel Method and the Beeman Method—is compared using a newly defined parameter, called the predictive stability coefficient ρ. This …

Orbital Stability Results For Soliton Solutions To Nonlinear Schrödinger Equations With External Potentials, Joseph B. Lindgren

Theses and Dissertations--Mathematics

For certain nonlinear Schroedinger equations there exist solutions which are called solitary waves. Addition of a potential $V$ changes the dynamics, but for small enough $||V||_{L^\infty}$ we can still obtain stability (and approximately Newtonian motion of the solitary wave's center of mass) for soliton-like solutions up to a finite time that depends on the size and scale of the potential $V$. Our method is an adaptation of the well-known Lyapunov method.

For the sake of completeness, we also prove long-time stability of traveling solitons in the case $V=0$.

Spontaneous Parametric Down Conversion Of Photons Through Β-Barium Borate, Luke Horowitz

Physics

An apparatus for detecting pairs of entangled 405nm photons that have undergone Spontaneous Parametric Down Conversion through β-Barium Borate is described. By using avalanche photo-diodes to detect the low-intensity converted beam and a coincidence module to register coincident photons, it is possible to create an apparatus than can be used to perform quantum information experiments under a budget appropriate for an undergraduate physics lab.

Isotropic Oscillator Under A Magnetic And Spatially Varying Electric Field, David L. Frost Mr., Frank Hagelberg

Undergraduate Honors Theses

We investigate the energy levels of a particle confined in the isotropic oscillator potential with a magnetic and spatially varying electric field. Here we are able to exactly solve the Schrodinger equation, using matrix methods, for the first excited states. To this end we find that the spatial gradient of the electric field acts as a magnetic field in certain circumstances. Here we present the changes in the energy levels as functions of the electric field, and other parameters.

Invisibility: A Mathematical Perspective, Austin G. Gomez

CMC Senior Theses

The concept of rendering an object invisible, once considered unfathomable, can now be deemed achievable using artificial metamaterials. The ability for these advanced structures to refract waves in the negative direction has sparked creativity for future applications. Manipulating electromagnetic waves of all frequencies around an object requires precise and unique parameters, which are calculated from various mathemat- ical laws and equations. We explore the possible interpretations of these parameters and how they are implemented towards the construction of a suitable metamaterial. If carried out correctly, the wave will exit the metamaterial exhibiting the same behavior as when it had entered. …

Stiefel And Grassmann Manifolds In Quantum Chemistry, Eduardo Chiumiento, Michael Melgaard

Articles

We establish geometric properties of Stiefel and Grassmann manifolds which arise in relation to Slatertype variational spaces in many-particle Hartree-Fock theory and beyond. In particular, we prove thatthey are analytic homogeneous spaces and submanifolds of the space of bounded operators on the single-particle Hilbert space. As a by-product we obtain that they are complete Finsler manifolds. These geometric properties underpin state-of-the-art results on existence of solutions to Hartree-Fock type equations.

Heterogeneous Multiscale Modeling Of Advection-Diffusion Problems, David J. Gardner, Daniel R. Reynolds

Mathematics Research

No abstract provided.

Sum Rules And Universality In Electron-Modulated Acoustic Phonon Interaction In A Free-Standing Semiconductor Plate, Shigeyasu Uno, Darryl H. Yong, Nobuya Mori

All HMC Faculty Publications and Research

Analysis of acoustic phonons modulated due to the surfaces of a free-standing semiconductor plate and their deformation-potential interaction with electrons are presented. The form factor for electron-modulated acoustic phonon interaction is formulated and analyzed in detail. The form factor at zero in-plane phonon wave vector satisfies sum rules regardless of electron wave function. The form factor is larger than that calculated using bulk phonons, leading to a higher scattering rate and lower electron mobility. When properly normalized, the form factors lie on a universal curve regardless of plate thickness and material.

Diffusion And Fractional Diffusion Based Models For Multiple Light Scattering And Image Analysis, Jonathan Blackledge

Articles

This paper considers a fractional light diffusion model as an approach to characterizing the case when intermediate scattering processes are present, i.e. the scattering regime is neither strong nor weak. In order to introduce the basis for this approach, we revisit the elements of formal scattering theory and the classical diffusion problem in terms of solutions to the inhomogeneous wave and diffusion equations respectively. We then address the significance of these equations in terms of a random walk model for multiple scattering. This leads to the proposition of a fractional diffusion equation for modelling intermediate strength scattering that is based …

A New Application Of The Channel Packet Method For Low Energy 1-D Elastic Scattering, Clint M. Zeringue

Theses and Dissertations

An algorithm is presented which uses the channel packet method (CPM) to simulate low-energy, wave-packet propagation and compute S-matrix elements. A four-by-four matrix containing the momentum, expansion coefficients of the reactants and products is introduced to account for initial and final states having both positive and negative momentum. The approach does not consider scattering from one side or the other, rather it considers both incoming and outgoing wave packets from the left and right simultaneously. Therefore, during one simulation all four S-matrix elements, and elements, S_+k,-K, S_{-k, +k}, S_{+k, +k} and S_-k,-k are computed. …

Multivalued Logic, Neutrosophy And Schrodinger Equation, Florentin Smarandache, Victor Christianto

Branch Mathematics and Statistics Faculty and Staff Publications

This book was intended to discuss some paradoxes in Quantum Mechanics from the viewpoint of Multi-Valued-logic pioneered by Lukasiewicz, and a recent concept Neutrosophic Logic. Essentially, this new concept offers new insights on the idea of ‘identity’, which too often it has been accepted as given. Neutrosophy itself was developed in attempt to generalize Fuzzy-Logic introduced by L. Zadeh. While some aspects of theoretical foundations of logic are discussed, this book is not intended solely for pure mathematicians, but instead for physicists in the hope that some of ideas presented herein will be found useful. The book is motivated by …

Reply To "Comment On ‘Atomic Spectral Line Free-Parameter Deconvolution Procedure’”, Vladimir Milosavljevic, Goran Poparic

Articles

We do not agree with the authors of the preceding Comment [X. Nikolic, X. Ojurovic, and X. Mijatovic, Phys. Rev. E, 67, 058401, 2003]. Our numerical procedure for the deconvolution of the theoretical asymmetric convolution integral of a Gaussian and a plasma broadened spectral line profile jA,R(λ) for spectral lines enables the determination of all broadening parameters. All broadening parameters can be determined directly from the recorded line profile of a single line, with minimal assumptions or prior knowledge. Additional experimental diagnostics are not required.

Nonlinear Dynamics Of Mode-Locking Optical Fiber Ring Lasers, Kristin M. Spaulding, Darryl H. Yong, Arnold D. Kim, J Nathan Kutz

All HMC Faculty Publications and Research

We consider a model of a mode-locked fiber ring laser for which the evolution of a propagating pulse in a birefringent optical fiber is periodically perturbed by rotation of the polarization state owing to the presence of a passive polarizer. The stable modes of operation of this laser that correspond to pulse trains with uniform amplitudes are fully classified. Four parameters, i.e., polarization, phase, amplitude, and chirp, are essential for an understanding of the resultant pulse-train uniformity. A reduced set of four coupled nonlinear differential equations that describe the leading-order pulse dynamics is found by use of the variational nature …

A New Compensating Element For A Femtosecond Photoelectron Gun, Bao-Liang Qian, Hani E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

Design and analysis of a new compensating element for improving the electron pulse front and compressing the pulse duration in a femtosecond photoelectron gun are described. The compensating element is a small metallic cylindrical cavity in which an external voltage is applied in such a way that a special electric field forms and interacts with the electron pulse. This electric field reduces the distances between the faster and slower electrons inside the cavity and efficiently compensates for electron pulse broadening caused by the photoelectron energy spread and space charge effects. Poisson's equation and the equation of motion are solved to …