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Full-Text Articles in Other Physics

A Comparison Of Uniaxial Compressive Response And Inelastic Deformation Mechanisms In Freeze Cast Alumina-Epoxy Composites Without And With Rigid Confinement, Tareq Aljuhari Aug 2022

A Comparison Of Uniaxial Compressive Response And Inelastic Deformation Mechanisms In Freeze Cast Alumina-Epoxy Composites Without And With Rigid Confinement, Tareq Aljuhari

Mechanical & Aerospace Engineering Theses & Dissertations

Cellular ceramics have an array of improved mechanical properties that make them incredibly desired for different applications such as armor systems, aircraft structures, automobiles bumpers, and biomedical implants. It is also desirable that porous architecture could be shaped into bulk complicated shapes and easy to scale-up with low manufacturing cost. Despite several efficient techniques to fabricate cellular ceramics, some limitations are preventing us from meeting the high demand of the after mentioned applications. For that, freeze casting, also called ice-templating, is technique of solidifying an aqueous ceramic suspension under the effect of unidirectional temperature gradient. In this study, Ice-templated porous …


Nondestructive Evaluation Of 3d Printed, Extruded, And Natural Polymer Structures Using Terahertz Spectroscopy And Imaging, Alexander T. Clark May 2022

Nondestructive Evaluation Of 3d Printed, Extruded, And Natural Polymer Structures Using Terahertz Spectroscopy And Imaging, Alexander T. Clark

Dissertations

Terahertz (THz) spectroscopy and imaging are considered for the nondestructive evaluation (NDE) of various three-dimensional (3D) printed, extruded, and natural polymer structures. THz radiation is the prime candidate for many NDE challenges due to the added benefits of safety, increased contrast and depth resolution, and optical characteristic visualization when compared to other techniques. THz imaging, using a wide bandwidth pulse-based system, can evaluate the external and internal structure of most nonconductive and nonpolar materials without any permanent effects. NDE images can be created based on THz pulse attributes or a material’s spectroscopic characteristics such as refractive index, attenuation coefficient, or …


Kemar Hats Head Orientation Directivity, Samuel D. Bellows, Timothy W. Leishman Mar 2022

Kemar Hats Head Orientation Directivity, Samuel D. Bellows, Timothy W. Leishman

Directivity

This directivity data set for a KEMAR head head-and-torso simulator (HATS) includes head orientations in 14 directions in 5° steps starting from 0° to 40° and then in 10° steps from 40° to 90°. The full spherical measurements followed at an a = 0.97 m radius with the mouth aperture at the spherical center. The sampling density and distribution followed the AES 5° dual-equiangular sampling standard, omitting the south pole (θ = 180°). Thus, each spherical directivity assessment included 36 polar-angle θ samples and 72 azimuthal-angle ϕ samples. The presented data include 22 1/3-octave bands, ranging from 80 Hz …


Development Of A Fluxgate Magnetometer Model, Eleonora Olsmats Jan 2022

Development Of A Fluxgate Magnetometer Model, Eleonora Olsmats

Honors Theses and Capstones

As a part of the UNH SWFO-L1 mission to monitor space weather and the sun’s behavior, the fluxgate magnetometer is an important component to measure external magnetic fields. The basic principle of a fluxgate magnetometer is to detect changes in the ambient magnetic field by inducing a magnetic field in a ferromagnetic material via a drive winding. Each magnetometer is unique due to the ferromagnetic properties of the core material which can be seen in the hysteresis loop which is a relationship between the magnetic field strength (H) and the induced magnetic field (B). Measuring the hysteresis of a fluxgate …


Colloidal Quantum Dot (Cqd) Based Mid-Wavelength Infrared Optoelectronics, Shihab Bin Hafiz Aug 2021

Colloidal Quantum Dot (Cqd) Based Mid-Wavelength Infrared Optoelectronics, Shihab Bin Hafiz

Dissertations

Colloidal quantum dot (CQD) photodetectors are a rapidly emerging technology with a potential to significantly impact today’s infrared sensing and imaging technologies. To date, CQD photodetector research is primarily focused on lead-chalcogenide semiconductor CQDs which have spectral response fundamentally limited by the bulk bandgap of the constituent material, confining their applications to near-infrared (NIR, 0.7-1.0 um) and short-wavelength infrared (SWIR, 1-2.5 um) spectral regions. The overall goal of this dissertation is to investigate a new generation of CQD materials and devices that advances the current CQD photodetector research toward the technologically important thermal infrared region of 3-5 ?m, known as …


Advances In Modeling Gas Adsorption In Porous Materials For The Characterization Applications, Max A. Maximov Aug 2021

Advances In Modeling Gas Adsorption In Porous Materials For The Characterization Applications, Max A. Maximov

Dissertations

The dissertation studies methods for mesoporous materials characterization using adsorption at various levels of scale and complexity. It starts with the topic introduction, necessary notations and definitions, recognized standards, and a literature review.

Synthesis of novel materials requires tailoring of the characterization methods and their thorough testing. The second chapter presents a nitrogen adsorption characterization study for silica colloidal crystals (synthetic opals). These materials have cage-like pores in the range of tens of nanometers. The adsorption model can be described within a macroscopic approach, based on the Derjaguin-Broekhoff-de Boer (DBdB) theory of capillary condensation. A kernel of theoretical isotherms is …


Thermal Properties Of 18f-Fdg Uptake And Imaging In Positron Emission Tomography Scans Of Cancerous Cells, Carleigh R. Eagle Aug 2021

Thermal Properties Of 18f-Fdg Uptake And Imaging In Positron Emission Tomography Scans Of Cancerous Cells, Carleigh R. Eagle

PANDION: The Osprey Journal of Research and Ideas

Positron Emission Tomography (PET) scans can utilize a radioactive tracer, in this case 2-deoxy2-[fluorine-18] fluoro-D-glucose (18F-FDG), to visualize malignant tumors in cancer patients. The uptake was compared to glucose to understand the difference in thermal properties, which contribute to the ability to image the cancerous cells. The uptake of 18F-FDG by cancer cells and the imaging process of positron emission tomography were reviewed from a thermodynamic perspective. Gastrointestinal and neurological imaging techniques were reviewed to understand the role of PET imaging in different areas of the human body.


Wavelength And Power Dependence On Multilevel Behavior Of Phase Change Materials, Gary A. Sevison, Joshua A. Burrow, Haiyun Guo, Andrew M. Sarangan, Joshua R. Hendrickson, Imad Agha Aug 2021

Wavelength And Power Dependence On Multilevel Behavior Of Phase Change Materials, Gary A. Sevison, Joshua A. Burrow, Haiyun Guo, Andrew M. Sarangan, Joshua R. Hendrickson, Imad Agha

Electro-Optics and Photonics Faculty Publications

We experimentally probe the multilevel response of GeTe, Ge2Sb2Te5 (GST), and 4% tungsten-doped GST (W-GST) phase change materials (PCMs) using two wavelengths of light: 1550 nm, which is useful for telecom-applications, and near-infrared 780 nm, which is a standard wavelength for many experiments in atomic and molecular physics. We find that the materials behave differently with the excitation at the different wavelengths and identify useful applications for each material and wavelength. We discuss thickness variation in the thin films used as well and comment on the interaction of the interface between the material and the substrate with regard to the …


Optical Switching Performance Of Thermally Oxidized Vanadium Dioxide With An Integrated Thin Film Heater, Andrew M. Sarangan, Gamini Ariyawansa, Ilya Vitebskiy, Igor Anisimov Jul 2021

Optical Switching Performance Of Thermally Oxidized Vanadium Dioxide With An Integrated Thin Film Heater, Andrew M. Sarangan, Gamini Ariyawansa, Ilya Vitebskiy, Igor Anisimov

Electro-Optics and Photonics Faculty Publications

Optical switching performance of vanadium dioxide produced by thermal oxidation of vanadium is presented in this paper. A 100nm thick vanadium was oxidized under controlled conditions in a quartz tube furnace to produce approximately 200nm thick VO2. The substrate was appropriately coated on the front and back side to reduce reflection in the cold state, and an integrated thin film heater was fabricated to allow in-situ thermal cycling. Electrical measurements show a greater than three orders of magnitude change in resistivity during the phase transition. Optical measurements exhibit 70% transparency at 1500nm and about 15dB extinction across a wide spectral …


High-Order Positivity-Preserving L2-Stable Spectral Collocation Schemes For The 3-D Compressible Navier-Stokes Equations, Johnathon Keith Upperman Jul 2021

High-Order Positivity-Preserving L2-Stable Spectral Collocation Schemes For The 3-D Compressible Navier-Stokes Equations, Johnathon Keith Upperman

Mathematics & Statistics Theses & Dissertations

High-order entropy stable schemes are a popular method used in simulations with the compressible Euler and Navier-Stokes equations. The strength of these methods is that they formally satisfy a discrete entropy inequality which can be used to guarantee L2 stability of the numerical solution. However, a fundamental assumption that is explicitly or implicitly used in all entropy stability proofs available in the literature for the compressible Euler and Navier-Stokes equations is that the thermodynamic variables (e.g., density and temperature) are strictly positive in the entire space{time domain considered. Without this assumption, any entropy stability proof for a numerical scheme …


Development And Applications Of Adjoint-Based Aerodynamic And Aeroacoustic Multidisciplinary Optimization For Rotorcraft, Ramiz Omur Icke Jul 2021

Development And Applications Of Adjoint-Based Aerodynamic And Aeroacoustic Multidisciplinary Optimization For Rotorcraft, Ramiz Omur Icke

Mechanical & Aerospace Engineering Theses & Dissertations

Urban Air Mobility (UAM) is one of the most popular proposed solutions for alleviating traffic problems in populated areas. In this context, the proposed types of vehicles mainly consist of rotors and propellers powered by electric motors. However, those rotary-wing components can contribute excessively to noise generation. Therefore, a significant noise concern emerges due to urban air vehicles in or around residential areas. Reducing noise emitted by air vehicles is critically important to improve public acceptance of such vehicles for operations in densely populated areas.

Two main objectives of the present dissertation are: (1) to expand the multidisciplinary optimization to …


A Fully-Automated, Deep Learning-Based Framework For Ct-Based Localization, Segmentation, Verification And Planning Of Metastatic Vertebrae, Tucker Netherton, Tucker James Netherton May 2021

A Fully-Automated, Deep Learning-Based Framework For Ct-Based Localization, Segmentation, Verification And Planning Of Metastatic Vertebrae, Tucker Netherton, Tucker James Netherton

Dissertations and Theses (Open Access)

Palliative radiotherapy is an effective treatment for the palliation of symptoms caused by vertebral metastases. Visible evidence of disease is localized on medical images as part of the treatment planning process. However, complicating factors such as time pressures, anatomic variants in the spine, and similarities in adjacent vertebrae are associated with wrong level treatments of the spine. In addition, erroneous manual contouring of anatomic structures is a major failure mode in radiotherapy treatment planning.

The purpose of this study is to mitigate the challenges associated with treatment planning of the spine by automating the treatment planning process for three-dimensional conformal …


Implementing Inverse Design Tools For Plasmonic Digital Logic Devices, Krishna Narayan, Mark C. Harrison Mar 2021

Implementing Inverse Design Tools For Plasmonic Digital Logic Devices, Krishna Narayan, Mark C. Harrison

Engineering Faculty Articles and Research

Despite the benefits that optics and photonics have brought to improving communications, there remains a lack of commercialized optical computing devices and systems, which reduces the benefits of using light as an information-carrying medium. We are developing architectures and designs of photonic logic gates for creating larger-scale functional photonic logic circuits. In contrast to other approaches, we are focusing on the development of logic devices which can be cascaded in arbitrary ways to allow for more complex photonic integrated circuit design. Additionally, optical computing often uses on-off keying, which fails to take advantage of denser encoding schemes often used to …


Plasmon-Driven Nanowire Actuators For On-Chip Manipulation, Shuangyi Linghu, Zhaoqi Gu, Jinsheng Lu, Wei Fang, Zongyin Yang, Huakang Yu, Zhiyuan Li, Runlin Zhu, Jian Peng, Qiwen Zhan, Songlin Zhuang1, Min Gu, Fuxing Gu Jan 2021

Plasmon-Driven Nanowire Actuators For On-Chip Manipulation, Shuangyi Linghu, Zhaoqi Gu, Jinsheng Lu, Wei Fang, Zongyin Yang, Huakang Yu, Zhiyuan Li, Runlin Zhu, Jian Peng, Qiwen Zhan, Songlin Zhuang1, Min Gu, Fuxing Gu

Electro-Optics and Photonics Faculty Publications

Chemically synthesized metal nanowires are promising building blocks for next-generation photonic integrated circuits, but technological implementation in monolithic integration will be severely hampered by the lack of controllable and precise manipulation approaches, due to the strong adhesion of nanowires to substrates in non-liquid environments. Here, we demonstrate this obstacle can be removed by our proposed earthworm-like peristaltic crawling motion mechanism, based on the synergistic expansion, friction, and contraction in plasmon-driven metal nanowires in non-liquid environments. The evanescently excited sur- face plasmon greatly enhances the heating effect in metal nanowires, thereby generating surface acoustic waves to drive the nanowires crawling along …


Tunable Optical Filter Using Phase Change Materials For Smart Ir Night Vision Applications, Remona Heenkenda, Keigo Hirakawa, Andrew Sarangan Jan 2021

Tunable Optical Filter Using Phase Change Materials For Smart Ir Night Vision Applications, Remona Heenkenda, Keigo Hirakawa, Andrew Sarangan

Electro-Optics and Photonics Faculty Publications

In this paper we present a tunable filter using Ge2Sb2Se4Te1 (GSST) phase change material. The design principle of the filter is based on a metal-insulator-metal (MIM) cavity operating in the reflection mode. This is intended for night vision applications that utilize 850nm as the illumination source. The filter allows us to selectively reject the 850nm band in one state. This is illustrated through several daytime and nighttime imaging applications.


Treated Hfo2 Based Rram Devices With Ru, Tan, Tin As Top Electrode For In-Memory Computing Hardware, Yuvraj Dineshkumar Patel Dec 2020

Treated Hfo2 Based Rram Devices With Ru, Tan, Tin As Top Electrode For In-Memory Computing Hardware, Yuvraj Dineshkumar Patel

Theses

The scalability and power efficiency of the conventional CMOS technology is steadily coming to a halt due to increasing problems and challenges in fabrication technology. Many non-volatile memory devices have emerged recently to meet the scaling challenges. Memory devices such as RRAMs or ReRAM (Resistive Random-Access Memory) have proved to be a promising candidate for analog in memory computing applications related to inference and learning in artificial intelligence. A RRAM cell has a MIM (Metal insulator metal) structure that exhibits reversible resistive switching on application of positive or negative voltage. But detailed studies on the power consumption, repeatability and retention …


Electronic Profiling Of Synthetic Dna Using Schottky Junctions, Souhad M.A Daraghma Dec 2020

Electronic Profiling Of Synthetic Dna Using Schottky Junctions, Souhad M.A Daraghma

Student Works (2020-2029)

Deoxyribonucleic acid (DNA) has attracted a lot of attention lately owing to the discovery of its semiconducting property and is considered as an interesting material that could find applications in nanotechnology and electronic devices. In-depth understanding of its charge transfer mechanism is however required for effective development of DNA-based technology. This unfortunately remains still a non-trivial task despite the numerous theoretical and experimental studies that have been conducted to date. The complexity of the previously employed methods, and their lack of accuracy has made it difficult to grasp the clear understanding of the electronic behaviors of the DNA molecules under …


Polarization-Selective Modulation Of Supercavity Resonances Originating From Bound States In The Continuum, Chan Kyaw, Riad Yahiaoui, Joshua A. Burrow, Viet Tran, Kyron Keelen, Wesley Sims, Eddie C. Red, Willie S. Rockward, Mikkel A. Thomas, Andrew M. Sarangan, Imad Agha, Thomas A. Searles Dec 2020

Polarization-Selective Modulation Of Supercavity Resonances Originating From Bound States In The Continuum, Chan Kyaw, Riad Yahiaoui, Joshua A. Burrow, Viet Tran, Kyron Keelen, Wesley Sims, Eddie C. Red, Willie S. Rockward, Mikkel A. Thomas, Andrew M. Sarangan, Imad Agha, Thomas A. Searles

Electro-Optics and Photonics Faculty Publications

Bound states in the continuum (BICs) are widely studied for their ability to confine light, produce sharp resonances for sensing applications and serve as avenues for lasing action with topological characteristics. Primarily, the formation of BICs in periodic photonic band gap structures are driven by symmetry incompatibility; structural manipulation or variation of incidence angle from incoming light. In this work, we report two modalities for driving the formation of BICs in terahertz metasurfaces. At normal incidence, we experimentally confirm polarization driven symmetry-protected BICs by the variation of the linear polarization state of light. In addition, we demonstrate through strong coupling …


Atmospheric Turbulence Study With Deep Machine Learning Of Intensity Scintillation Patterns, Artem V. Vorontsov, Mikhail A. Vorontsov, Grigorii A. Fillimonov, Ernst Polnau Nov 2020

Atmospheric Turbulence Study With Deep Machine Learning Of Intensity Scintillation Patterns, Artem V. Vorontsov, Mikhail A. Vorontsov, Grigorii A. Fillimonov, Ernst Polnau

Electro-Optics and Photonics Faculty Publications

A new paradigm for machine learning-inspired atmospheric turbulence sensing is developed and applied to predict the atmospheric turbulence refractive index structure parameter using deep neural network (DNN)-based processing of short-exposure laser beam intensity scintillation patterns obtained with both: experimental measurement trials conducted over a 7 km propagation path, and imitation of these trials using wave-optics numerical simulations. The developed DNN model was optimized and evaluated in a set of machine learning experiments. The results obtained demonstrate both good accuracy and high temporal resolution in sensing. The machine learning approach was also employed to challenge the validity of several eminent atmospheric …


Artificial Neural Network Discovery Of A Switchable Metasurface Reflector, J. R. Thompson, J. A. Burrow, P. J. Shah, J. Slagle, E. S. Harper, A. Van Rynbach, I. Agha, M. S. Mills Aug 2020

Artificial Neural Network Discovery Of A Switchable Metasurface Reflector, J. R. Thompson, J. A. Burrow, P. J. Shah, J. Slagle, E. S. Harper, A. Van Rynbach, I. Agha, M. S. Mills

Electro-Optics and Photonics Faculty Publications

Optical materials engineered to dynamically and selectively manipulate electromag- netic waves are essential to the future of modern optical systems. In this paper, we simulate various metasurface configurations consisting of periodic 1D bars or 2D pillars made of the ternary phase change material Ge2Sb2Te5 (GST). Dynamic switching behavior in reflectance is exploited due to a drastic refractive index change between the crystalline and amorphous states of GST. Selectivity in the reflection and transmission spectra is manipulated by tailoring the geometrical parameters of the metasurface. Due to the immense number of possible metasurface configurations, we train deep neural networks capable of …


Elmer Fem-Dakota: A Unified Open-Source Computational Framework For Electromagnetics And Data Analytics, Anjali Sandip Aug 2020

Elmer Fem-Dakota: A Unified Open-Source Computational Framework For Electromagnetics And Data Analytics, Anjali Sandip

Mechanical Engineering Faculty Publications

Open-source electromagnetic design software, Elmer FEM, was interfaced with data analytics toolkit, Dakota. Furthermore, the coupled software was validated against a benchmark test. The interface developed provides a unified open-source computational framework for electromagnetics and data analytics. Its key features include uncertainty quantification, surrogate modelling and parameter studies. This framework enables a richer understanding of model predictions to better design electric machines in a time sensitive manner.


Calculating Elastic Properties Of Confined Simple Fluids, Christopher D. Dobrzanski May 2020

Calculating Elastic Properties Of Confined Simple Fluids, Christopher D. Dobrzanski

Dissertations

Confinement in nanoporous materials is known to affect many properties of the fluids confined within their pores. The elastic properties are no exception. This dissertation begins with an overview of the relevant literature on ways of obtaining elastic properties of confined fluids. It outlines some fundamental gaps in our understanding. The chapters following address some of these gaps in understanding elastic properties of the confined fluid, in particular, how the shape of the confining pore matters, how supercriticality effects the properties, how an equation of state designed for confined fluids can be used to calculate elastic properties, and if an …


Waiting-Time Paradox In 1922, Naoki Masuda, Takayuki Hiraoka May 2020

Waiting-Time Paradox In 1922, Naoki Masuda, Takayuki Hiraoka

Northeast Journal of Complex Systems (NEJCS)

We present an English translation and discussion of an essay that a Japanese physicist, Torahiko Terada, wrote in 1922. In the essay, he described the waiting-time paradox, also called the bus paradox, which is a known mathematical phenomenon in queuing theory, stochastic processes, and modern temporal network analysis. He also observed and analyzed data on Tokyo City trams to verify the relevance of the waiting-time paradox to busy passengers in Tokyo at the time. This essay seems to be one of the earliest documentations of the waiting-time paradox in a sufficiently scientific manner.


Heel Down And Toe-Off Time Measured With Ultrasonic Doppler System And Force Plate Sensor, Sabin Timsina May 2020

Heel Down And Toe-Off Time Measured With Ultrasonic Doppler System And Force Plate Sensor, Sabin Timsina

Honors Theses

Collie Box is a medical device that measures the gait parameters of the person walk- ing in front of it. This device uses the Ultrasonic Doppler system to extract the heel-contact and toe-off times of a person walking within the range of 2-10 meters. These times are used to determine the leg’s swing phase and double stance times. The ultrasonic transducer of 10mm diameter is driven at 40kHz. At the time of the heel-contact and toe-off, foot velocity is zero while the torso part of the human body is still in motion. The wide directivity of 10mm diameter ultrasonic transducer …


Numerical Modeling Of Magnetic Fields For Mirror Neutron Search Experiment, Adam Johnston May 2020

Numerical Modeling Of Magnetic Fields For Mirror Neutron Search Experiment, Adam Johnston

Pursuit - The Journal of Undergraduate Research at The University of Tennessee

This paper will outline the configuration of 3D magnetic field model simulated from electric current sources using MATLAB. The model is using 3D arrays allowing for quick and accurate numerical approximations of Bio-Savart integrals, of error < , modeling the behavior of a magnetic field due to current carrying wires. We will discuss the development of a 3D magnetic field configuration produced by the current carrying wires around a large 2.5 m diameter vacuum beam tube in the proposed mirror neutron search experiment at High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). The simulations demonstrate that the magnetic field with uniformity better than ± 2.5 mG that will allow for optimal results in experiment within the controlled range of net magnetic field magnitudes |B| 500 mG and in the large vacuum tube along 20-m neutron flight path can be achieved for an approximately 6 cm radius section at the center of the tube.


Optimizing Llrf Parameters In The Electron-Ion Collider, William M. Bjorndahl Mar 2020

Optimizing Llrf Parameters In The Electron-Ion Collider, William M. Bjorndahl

Physics

To improve particle interaction in the future Electron-Ion Collider (EIC), we investigated different feedback implementations to control the accelerating voltage and examined the power and beam phase for each instance. Using MATLAB, we studied three feedback mechanisms: Direct, One Turn, and Feedforward. Enacting feedforward yielded the best performance. To minimize the klystron power consumption, we analyzed different Low-Level Radio Frequency (LLRF) parameters such as detuning. Combining theory and simulated results, we found the optimal detuning value that minimizes klystron power consumption.


Dual-Axis Solar Tracker, Bryan Kennedy Jan 2020

Dual-Axis Solar Tracker, Bryan Kennedy

All Undergraduate Projects

Renewable energies, and fuels that are not fossil fuel-based, are one of the prolific topics of debate in modern society. With climate change now becoming a primary focus for scientists and innovators of today, one of the areas for the largest amount of potential and growth is that of the capturing and utilization of Solar Energy. This method involves using a mechanical system to track the progression of the sun as it traverses the sky throughout the day. A dual-axis solar tracker such as the one designed and built for this project, can follow the sun both azimuthally and in …


Recent Developments In The Pyscf Program Package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Gun, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. Mcclain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximillian Scheurer, Henry F. Schurkus, James E.T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan Jan 2020

Recent Developments In The Pyscf Program Package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Gun, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. Mcclain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximillian Scheurer, Henry F. Schurkus, James E.T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan

University Administration Publications

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and …


Pressure Driven Electronic Band Gap Engineering In Tin(Iv)-O,N Compounds, Daniel Thomas Sneed Dec 2019

Pressure Driven Electronic Band Gap Engineering In Tin(Iv)-O,N Compounds, Daniel Thomas Sneed

UNLV Theses, Dissertations, Professional Papers, and Capstones

The intrinsic link between long-range order, coordination geometry, and the electronic properties of a system must be understood in order to tailor function-specific materials. Although material properties are typically tailored using chemical dopants, such methods can cause irreversible changes to the structure, limiting the range of functionality. The application of high pressure may provide an alternative “clean” method to tune the electronic properties of semiconducting materials by tailoring their defect density and structure.

We have explored a number of optoelectronic relevant materials with promising characteristics, specifically Sn-(O,N) compounds which have been predicted to undergo pressure-mediated opening of their optical band …


First-Principles Simulations Of Materials Under Extreme Conditions, Kien Nguyen Cong Nov 2019

First-Principles Simulations Of Materials Under Extreme Conditions, Kien Nguyen Cong

USF Tampa Graduate Theses and Dissertations

The investigation of materials at extreme conditions of high pressure and temperature (high-PT), has been one of the greatest scientific endeavors in condensed mater physics, chemistry, astronomy, planetary, and material sciences. Being subjected to high-PT conditions, materials exhibit dramatic changes in both atomic and electronic structure resulting in an emergence of exceptionally interesting phenomena including structural and electronic phase transitions, chemical reactions, and formation of novel compounds with never-previously observed physical and chemical properties. Although new exciting experimental developments in static and dynamic compression combined with new diagnostics/characterization methods allow to uncover new processes and phenomena at high P-T conditions, …