Numerical Analysis and Computation 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 …

Numerical Modeling Of Thermo-Poroelasticity Using Finite Element Method, Maya Mckean

Discovery Day - Daytona Beach

We propose a numerical method for solving and modeling thermo-poroelasticity problems using a finite element formulation. Thermo-poroelasticity models describe the coupled interaction between mechanical deformation, fluid flow, and heat transfer in specific materials or environments over time. These models demonstrate the evolution of displacement, pressure, and temperature; we compute these fields in this work using backward Euler time discretization and Enriched Galerkin finite element spatial discretization. For these computations we used FreeFEM, a partial differential equation solver that uses the finite element method, which produced our numerical results. We then compared these values with the expected analytical solution. This was …

Numerical Method For Strongly Variable-Density Flows At Low Mach Number: Flame-Sheet Regularisation And A Mass-Flux Immersed Boundary Method, Matheus P. Severino, Fernando F. Fachini, Elmer M. Gennaro, Daniel Rodríguez, Leandro F. Souza

Mathematical Modelling and Numerical Simulation with Applications

A low-Mach-number flow, in the laminar regime, has intrinsically two characteristic spatial scales for a given time scale, or two characteristic temporal scales for a given spatial scale, and these dual scales are very different due to the disparity between the flow and acoustic speed. Therefore, low-Mach-number flows impose mathematical and computational challenges in their description. Standard numerical methods for compressible flows, which are typically designed for problems with a single dominant spatial and temporal scale, require alternative approaches, such as preconditioning techniques or solvers tailored for low-Mach-number equations. The present work introduces a simplified fluid dynamics model for flows …

Momentum Space Algorithm For Electronic Structure Of Double-Incommensurate Trilayer Graphene, Kenneth Silver Beard

LSU Doctoral Dissertations

Numerical algorithms for computing the electronic structure of incommensurate 2D-materials using ab initio models are critical for predicting material properties and guiding experiments. For bilayers, momentum space and continuum models have been introduced to approximate observables of ab initio tight-binding models using a momentum description, despite the lack of periodicity in the tight-binding model required for Bloch theory. A similar structure has been introduced for double-incommensurate trilayers using a continuum model, where the three lattices are mutually incommensurate. However, this description leads to a four-dimensional lattice space, and numerical convergence of the density of states has been observed to be …

Intermediate-Scale Outflow Dynamics Of Eta Carinae, Edmund J. Garcia, Matthew C. Fleenor

Departmental Honors & Graduate Capstone Projects

η Carinae (η Car) is a binary system, with the larger star being an extremely massive, luminous blue variable (LBV) beyond the Eddington Limit. Surrounding the η Car system, numerous multi-wavelength imaging campaigns reveal axisymmetric structures with the expanding bipolar Homunculus Nebula (¡1 pc). In combination with the episodic eruptive history of the η Car system, our initial intermediate-scale imaging revealed further axisym- metric structures (1-5 pc). To gain a more expansive view of how the small scale structure connects to panoramic imaging of the η Car region, we constructed a deep, optical, narrowband mosaic of 189 images utilizing the …

Bifurcation Exploration Of Ion Acoustic Solitons Formation Of A Nonlinear Beta Fractional Kadomtsev-Petviashvili Burger Model In Plasma State, Mst. Razia Pervin, Alrazi Abdeljabbar, Fahad Sameer Alshammari, Mst. Shekha Khatun, Harun Or-Roshid

Mathematical Modelling and Numerical Simulation with Applications

This research presents an extensive investigation of Ion acoustic soliton dynamics governed by a Beta-fractional Kadomtsev-Petviashvili-Burgurs (KPB) model. By engaging the planar dynamical system scheme in aggregation with the extended $(\phi, \psi)$ expansion, Kudryashov expansion, and the NMKM analytic schemes, we create a broad class of exact nonlinear pattern wave solutions. The local stability edifice of the fractional plasma model is explored through bifurcation theory, enabling the far-reaching classification of all admissible phase diagrams. Conforming Ion acoustic wave structures allied with every detour alignment are systematically assembled. Owing to the fractional and dissipative appearances of the model, an all-embracing assortment …

A Coupled Fractional Thermistor System Demonstrating Existence, Uniqueness, And Simulation Results With Two-Point Boundary Conditions, Yahia Awad, Angela Khattar, Hussein Fakih, Sami Hammoud, Karim Amin

Mathematical Modelling and Numerical Simulation with Applications

This paper studies a coupled system of Caputo fractional differential equations of orders $\alpha, \beta\in(1,2]$, subject to two-point boundary conditions. The model incorporates nonlinear nonlocal integral terms that capture the memory-dependent interactions between thermal and electrical dynamics in thermistor materials. We rigorously establish existence via Schaefer’s fixed-point theorem and uniqueness through Banach’s contraction principle in a Banach space of continuous and continuously differentiable functions. Additionally, we analyze Ulam–Hyers stability to quantify solution sensitivity to initial perturbations. A numerical example highlights the effects of fractional orders and nonlocal feedback on system behavior. This work generalizes classical thermistor models and provides a …

Microgravity-Induced Alterations In Left Atrial Hemodynamics And Thrombogenic Risk: Insights From Healthy And Atrial Fibrillation Models, Grace M. Hoeppner

Dissertations, Master's Theses and Master's Reports

Background: Microgravity exposure alters cardiovascular loading, yet its impact on left atrial flow dynamics and thrombotic risk remains poorly understood. This study investigates how spaceflight-relevant microgravity-induced changes in cardiac outflow affect left atrial hemodynamics in healthy individuals and patients with atrial fibrillation.

Methods: Patient-specific left atrial models were generated for three healthy individuals and three AF patients. Computational fluid dynamics (CFD) simulations were performed using each patient’s baseline mitral outflow waveform and two modified waveforms representing short- and long-duration post-flight cardiac loading changes derived from echocardiographic observations. Hemodynamic metrics included left atrial velocity, time averaged wall shear stress, oscillatory shear …

A Mathematical Frameworks For Singular, Nonlinear Phenomena: Applications To Nematocyst Firing And Inhomogeneous Nls With Coulomb Potential, Abdulrahman Alharbi

Theses and Dissertations

Nematocysts are specialized cellular organelles found in all cnidarians, including corals and jellyfish, as well as in some single-celled protists such as dinoflagellates. These organelles display remarkable diversity in morphology and function, playing roles in prey capture and defense. The firing of a nematocyst is one of the fastest accelerations in nature, yet the underlying physical mechanisms remain not fully understood. In this work, we address key questions: how sufficient force is generated to overcome the fluid boundary layer, whether fluid–structure interaction models can reproduce observed dynamics, and what mechanisms trigger discharge.

Our research investigates models based on osmotic pressure …

Coupled Machine Learning Models: Combining Observations And Numerical Analysis In A Physics-Regularized Approach, Austin B. Schmidt

LSU New Orleans Theses and Dissertations

This dissertation investigates surrogate modeling for fixed-location environmental forecasting using novel data-combination techniques. The work surveys the landscape of observational measurements and numerically generated data, identifying similar research and gaps in current methodologies. The ratio-coupled training framework is introduced to combine two data sources per predicted feature through a tunable parameter that weights training signal strength. An optimization scheme is developed to simultaneously tune surrogate weights and the coupled signal ratio, allowing relative influence between signals to act as an explicit regularizer. Three case studies demonstrate the methodology and approach in a variety of contexts. The first study is based …

Algebraic Multigrid Methods For Nonsymmetric And Indefinite Problems: Theory And Applications, Ahsan Ali

Mathematics & Statistics ETDs

Algebraic multigrid (AMG) is a well-established and highly efficient solver for symmetric positive definite (SPD) systems arising from elliptic and parabolic PDEs, while nonsymmetric systems from hyperbolic PDEs remain a significant challenge. This dissertation develops AMG methods and theory for nonsymmetric problems. First, we develop a novel approach combining mode constraints from energy-minimization AMG with local approximations of ideal restriction in $\ell$AIR, resulting in constrained $\ell$AIR (C$\ell$AIR), which demonstrates scalable convergence across advective and diffusive problems. Second, we extend optimal AMG theory by deriving spectral radius estimates for the two-grid error transfer operator using matrix-induced orthogonality, enabling convergence predictions for …

Physics Embedded Neural Network: A Novel Data-Free Numerical Method For Solving Computational Physics Problems, Pawan Gaire

Dissertations and Doctoral Documents, University of Nebraska-Lincoln, 2023–

A novel approach for solving partial differential equations (PDEs) using neural networks for scientific computing is introduced. The proposed approach, referred to as physics-embedded neural network (PENN), features a unique architecture that incorporates the PDE and boundary conditions information directly within the final fully-connected layer of the feed-forward neural network (NN). The key aspect of PENN is the parallel numerical embedding of a differential equation associated with physical problems within the activation function of the network’s final layer. This integration leads to a new class of computational solvers competitive with classical methods like the Finite Element Method (FEM) and capable …

Developing An Unfolding-Incorporated Coarse-Grained Polymer Model For Fibrinogen To Study The Mechanical Behaviour, Vivek Sharma, Poulomi Sadhukhan

Northeast Journal of Complex Systems (NEJCS)

Fibrinogen is a protein found in blood that forms Fibrin polymer network to build a clot during wound healing process when there is a cut in the blood vessel. The fibrin fiber is highly stretchable and shows a complex mechanical properties. The fibrin monomer, Fibrinogen, has a very complex structure which is responsible for its unusual elastic behaviour. In this work, we focus on mechanism of unfolding of D-domain of Fibrinogen, and study its effect in the mechanical behaviour. We develop a coarse-grained (CG) bead-spring model for Fibrinogen which captures the unfolding of folded D-domains along with other necessary structural …

Acoustic-Gravity Wave Propagation Based On Solutions To The Generalized Multi-Component Transport Equations, Benedict PiñEyro

Doctoral Dissertations and Master's Theses

Nonlinear atmospheric models have provided important insight into acoustic waves generated by natural and man-made hazards, which may steepen into shocks or N-waves while also dissipating when propagating in the thermosphere. Although models have yielded results that agree with observations of ionospheric perturbations, dynamical models for the diffusive and stratified lower thermosphere often use single gas approximations with height-dependent physical properties that omit the dynamics of the major and minor constituents. Thus, the inter-species diffusion associated with these flows (e.g. variations of mean molecular weight, and specific heat) are not accounted for. This approximation is simpler and less computationally expensive …

Eulerian Smoke Simulation With Multiple Fields, Diyang Zhang

Dartmouth College Master’s Theses

Fluid simulation is a cornerstone of computer graphics, enabling the realistic depiction of dynamic phenomena such as smoke, fire, and other gaseous behaviours. This thesis focuses on advancing Eulerian smoke simulation techniques, with a particular emphasis on grid-based simulations that capture intricate vortical structures and fine visual details.

We propose several detail-preserving frameworks that incorporate various scalar and vector fields within the simulation pipeline, including velocity, impulse, and Lamb vectors, along with their decompositions and transformed representations. By mathematically analyzing the properties of impulse, we derive its scalar fields decomposition (ImpSFD), which introduces an alternative numerical interpretation, and Vortex-Particles in …

Cfd Analysis Of Hydrodynamic Cavitation Through An Orifice: Influence Of Different Inlet Pressures And Number Of Orifice Holes, Lemthong Chanphavong, Vongsavanh Chanthaboune, Keophousone Phonhalath

ASEAN Journal on Science and Technology for Development

Hydrodynamic cavitation (HC) is considered an energy-efficient process with high potential for utilization in many chemical processes. This study presents a computational fluid dynamics (CFD) analysis of cavitating flow through an orifice with a constant flow area. The Reynolds-Averaged Navier-Stokes (RANS) equations, coupled with turbulence and cavitation models, are employed to capture the complex flow behaviors. The effects of inlet pressures and number of orifice-holes on cavitation behavior are investigated. Result of the numerical simulation is validated with the existing experimental data from the literature. The CFD study revealed that cavitation initiates just behind the inlet edge of the orifice …

Modeling Energetic Electron Precipitation: Radiation Belt Loss, Its Drivers, And Atmospheric Impacts, Zhi Gu Li

Graduate Theses, Dissertations, and Problem Reports (ETD)

Energetic electrons in the terrestrial outer radiation belt present significant hazards to spacecraft systems and human operations in space. The intensity of these electrons can vary rapidly and dramatically during geomagnetic storms, governed by a complex competition between acceleration and loss processes. Among these, precipitation into the atmosphere via resonant wave-particle interaction acts as a key loss mechanism. This dissertation focuses on improving the quantification of energetic electron precipitation using physics-based modeling constrained by low-altitude satellite observations.

We begin by developing and validating the Drift-Diffusion model, which simulates low-altitude electron dynamics while accounting for azimuthal drift, pitch-angle diffusion, and atmospheric …

An Introduction To The Time-Independent Schrödinger Equation And Methods To Solve It, Vu Giang, Alex Gnech

OUR Journal: ODU Undergraduate Research Journal

The Time-Independent Schrödinger Equation is a linear elliptic PDE that describes quantum-mechanical systems. Its significance in the science of submicroscopic phenomena, particularly quantum mechanics, is as central as Newton’s laws of motion are to classical mechanics. This study uses various methods, including novel neural networks and finite difference schemes, to solve the one-dimensional two-body equation.

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 …

Proof-Of-Concept For Converging Beam Small Animal Irradiator, Benjamin Insley

Dissertations and Theses (Open Access)

The Monte Carlo particle simulator TOPAS, the multiphysics solver COMSOL., and

several analytical radiation transport methods were employed to perform an in-depth proof-ofconcept

for a high dose rate, high precision converging beam small animal irradiation platform.

In the first aim of this work, a novel carbon nanotube-based compact X-ray tube optimized for

high output and high directionality was designed and characterized. In the second aim, an

optimization algorithm was developed to customize a collimator geometry for this unique Xray

source to simultaneously maximize the irradiator’s intensity and precision. Then, a full

converging beam irradiator apparatus was fit with a multitude …

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 …

Mathematical Analysis Of Eukaryotic Pericentromere, Puranjan Ghimire

Theses and Dissertations

The centromere is crucial for chromosomal stability and their proper segregation during cell division in eukaryotes. Surrounding the centromere are pericentromeres, made of repetitive DNA elements called pericentromeric repeats, varying from 10 in fission yeast to thousands in humans. These repeats form densely packed heterochromatin, where genes are usually silenced. The silencing mechanism across different pericentromeric repeats remains unclear.

Despite variations in sequence and length, pericentromeric repeats are conserved across eukaryotes, indicating their functional importance. This dissertation presents mathematical models to quantify gene silencing in fission yeast and humans. In fission yeast, my model predicts that silencing occurs only with …

Les-C Turbulence Models And Fluid Flow Modeling: Analysis And Application To Incompressible Turbulence And Fluid-Fluid Interaction, Kyle J. Schwiebert

Dissertations, Master's Theses and Master's Reports

In the first chapter of this dissertation, we give some background on the Navier-Stokes equations and turbulence modeling. The next two chapters in this dissertation focus on two important numerical difficulties arising in fluid flow modeling: poor mass-conservation and nonphysical oscillations. We investigate two different formulations of the Crank-Nicolson method for the Navier-Stokes equations. The most attractive implementation, second order accurate for both velocity and pressure, is shown to introduce non-physical oscillations. We then propose two options which are shown to avoid the poor behavior. Next, we show that grad-div stabilization, previously assumed to have no effect on the target …

Simulation Of Wave Propagation In Granular Particles Using A Discrete Element Model, Syed Tahmid Hussan

College of Graduate Studies: Theses & Dissertations

The understanding of Bender Element mechanism and utilization of Particle Flow Code (PFC) to simulate the seismic wave behavior is important to test the dynamic behavior of soil particles. Both discrete and finite element methods can be used to simulate wave behavior. However, Discrete Element Method (DEM) is mostly suitable, as the micro scaled soil particle cannot be fully considered as continuous specimen like a piece of rod or aluminum. Recently DEM has been widely used to study mechanical properties of soils at particle level considering the particles as balls. This study represents a comparative analysis of Voigt and Best …

Reducing Food Scarcity: The Benefits Of Urban Farming, S.A. Claudell, Emilio Mejia

Journal of Nonprofit Innovation

Urban farming can enhance the lives of communities and help reduce food scarcity. This paper presents a conceptual prototype of an efficient urban farming community that can be scaled for a single apartment building or an entire community across all global geoeconomics regions, including densely populated cities and rural, developing towns and communities. When deployed in coordination with smart crop choices, local farm support, and efficient transportation then the result isn’t just sustainability, but also increasing fresh produce accessibility, optimizing nutritional value, eliminating the use of ‘forever chemicals’, reducing transportation costs, and fostering global environmental benefits.

Imagine Doris, who is …

Controlled Manipulation And Transport By Microswimmers In Stokes Flows, Jake Buzhardt

All Dissertations

Remotely actuated microscale swimming robots have the potential to revolutionize many aspects of biomedicine. However, for the longterm goals of this field of research to be achievable, it is necessary to develop modelling, simulation, and control strategies which effectively and efficiently account for not only the motion of individual swimmers, but also the complex interactions of such swimmers with their environment including other nearby swimmers, boundaries, other cargo and passive particles, and the fluid medium itself. The aim of this thesis is to study these problems in simulation from the perspective of controls and dynamical systems, with a particular focus …

Modeling Single And Multiple Pacemaker Interaction In Jellyfish Locomotion, Alexander Hoover

Annual Symposium on Biomathematics and Ecology Education and Research

No abstract provided.

Boundary Integral Equation Methods For Superhydrophobic Flow And Integrated Photonics, Kosuke Sugita

Dissertations

This dissertation presents fast integral equation methods (FIEMs) for solving two important problems encountered in practical engineering applications.

The first problem involves the mixed boundary value problem in two-dimensional Stokes flow, which appears commonly in computational fluid mechanics. This problem is particularly relevant to the design of microfluidic devices, especially those involving superhydrophobic (SH) flows over surfaces made of composite solid materials with alternating solid portions, grooves, or air pockets, leading to enhanced slip.

The second problem addresses waveguide devices in two dimensions, governed by the Helmholtz equation with Dirichlet conditions imposed on the boundary. This problem serves as a …

Deep Virtual Pion Pair Production, Dilini Lakshani Bulumulla

Physics Theses & Dissertations

This experiment investigates the deep virtual production of both σ− and ρ− mesons, with a particular focus on the microscopic structure of the σ mesons. While the ρ meson is an ordinary qq¯ pair, the σ meson is composed of not only the typical qq¯ pair, making it a topic of controversy for nearly six decades. Although the existence of the σ− meson is now well established, its microscopic structure remains poorly understood. The primary objective of this thesis is to contribute to the understanding of the σ meson by analyzing its deep virtual production. The main focus of this …

Hydrodynamic And Physicochemical Interactions Between An Active Janus Particle And An Inactive Particle, Jessica S. Rosenberg

Dissertations, Theses, and Capstone Projects

Active matter is an area of soft matter science in which units consume energy and turn it into autonomous motion. Groups of these units – whether flocks of birds, bacterial colonies, or even collections of synthetically-made active particles – may exhibit complex behavior on large scales. While the large-scale picture is of great importance, so is the microscopic scale. Studying the individual particles that make up active matter will allow us to understand how they move, and whether and under what circumstances their activity can be controlled.

Here we delve into the world of active matter by studying colloidal-sized (100 …