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Articles 1 - 30 of 97
Full-Text Articles in Quantum Physics
Gate-Controlled Supercurrent Effect In Dry-Etched Dayem Bridges Of Non-Centrosymmetric Niobium Rhenium, Jennifer Koch, Carla Cirillo, Sebastiano Battisti, Leon Ruf, Zahra Makhdoumi Kakhaki, Alessandro Paghi, Armen Gulian, Serafim Teknowijoyo, Giorgio De Simoni, Francesco Giazotto, Carmine Attanasio, Elke Scheer, Angelo Di Bernardo
Gate-Controlled Supercurrent Effect In Dry-Etched Dayem Bridges Of Non-Centrosymmetric Niobium Rhenium, Jennifer Koch, Carla Cirillo, Sebastiano Battisti, Leon Ruf, Zahra Makhdoumi Kakhaki, Alessandro Paghi, Armen Gulian, Serafim Teknowijoyo, Giorgio De Simoni, Francesco Giazotto, Carmine Attanasio, Elke Scheer, Angelo Di Bernardo
Mathematics, Physics, and Computer Science Faculty Articles and Research
The application of a gate voltage to control the superconducting current flowing through a nanoscale superconducting constriction, named as gate-controlled supercurrent (GCS), has raised great interest for fundamental and technological reasons. To gain a deeper understanding of this effect and develop superconducting technologies based on it, the material and physical parameters crucial for the GCS effect must be identified. Top-down fabrication protocols should also be optimized to increase device scalability, although studies suggest that top-down fabricated devices are more resilient to show a GCS. Here, we investigate gated superconducting nanobridges made with a top-down fabrication process from thin films of …
Design And Fabrication Of A Trapped Ion Quantum Computing Testbed, Christopher A. Caron
Design And Fabrication Of A Trapped Ion Quantum Computing Testbed, Christopher A. Caron
Masters Theses
Here we present the design, assembly and successful ion trapping of a room-temperature ion trap system with a custom designed and fabricated surface electrode ion trap, which allows for rapid prototyping of novel trap designs such that new chips can be installed and reach UHV in under 2 days. The system has demonstrated success at trapping and maintaining both single ions and cold crystals of ions. We achieve this by fabricating our own custom surface Paul traps in the UMass Amherst cleanroom facilities, which are then argon ion milled, diced, mounted and wire bonded to an interposer which is placed …
Femtotesla Magnetometry And Nanoscale Imaging With Color Centers In Diamond, Yaser Silani
Femtotesla Magnetometry And Nanoscale Imaging With Color Centers In Diamond, Yaser Silani
Optical Science and Engineering ETDs
Intriguing photophysical properties of color centers in diamond make them ideal candidates for many applications from imaging and sensing to quantum networking. In the first part of this work, we have studied the silicon vacancy (SiV) centers in diamond for nanoscale imaging applications. We showed that these centers are promising fluorophores for Stimulated Emission Depletion (STED) microscopy, owing to their photostable, near-infrared emission and favorable photophysical properties. In the second part, we built a femtotesla Radio-Frequency (RF) magnetometer based on the diamond nitrogen vacancy (NV) centers and magnetic flux concentrators. We used this sensor to remotely detect Nuclear Quadrupole Resonance …
"Semiclassical Mastermind", Curtis Bair, Alexa S. Cunningham, Joshua Qualls
"Semiclassical Mastermind", Curtis Bair, Alexa S. Cunningham, Joshua Qualls
Posters-at-the-Capitol
Games are often used in the classroom to teach mathematical and physical concepts. Yet the available activities used to introduce quantum mechanics are often overwhelming even to upper-level students. Further, the "games" in question range in focus and complexity from superficial introductions to games where quantum strategies result in decidedly nonclassical advantages, making it nearly impossible for people interested in quantum mechanics to have a simple introduction to the topic. In this talk, we introduce a straightforward and newly developed "Semiclassical Mastermind" based on the original version of mastermind but replace the colored pegs with 6 possible qubits (x+, x-, …
Architecture Of Heptagonal Metallo-Macrocycles Via Embedding Metal Nodes Into Its Rigid Backbone, A.M.Shashika D. Wijerathna, He Zhao, Qiangqiang Dong, Qixia Bai, Zhiyuan Jiang, Jie Yuan, Jun Wang, Mingzhao Chen, Markus Zirnheld, Rockwell T. Li, Yuan Zhang, Yiming Li, Pingshan Wang
Architecture Of Heptagonal Metallo-Macrocycles Via Embedding Metal Nodes Into Its Rigid Backbone, A.M.Shashika D. Wijerathna, He Zhao, Qiangqiang Dong, Qixia Bai, Zhiyuan Jiang, Jie Yuan, Jun Wang, Mingzhao Chen, Markus Zirnheld, Rockwell T. Li, Yuan Zhang, Yiming Li, Pingshan Wang
College of Sciences Posters
Metal-organic macrocycles have received increasing attention not only due to their versatile applications such as molecular recognition, compounds encapsulation, anti-bacteria and others, but also for their important role in the study of structure-property relationship at nano scale. However, most of the constructions utilize benzene ring as the backbone, which restricts the ligand arm angle in the range of 60, 120 and 180 degrees. Thus, the topologies of most metallo-macrocycles are limited as triangles and hexagons, and explorations of using other backbones with large angles and the construction of metallo-macrocycles with more than six edges are very rare.
In this study, …
Quantum Computing And Its Applications In Healthcare, Vu Giang
Quantum Computing And Its Applications In Healthcare, Vu Giang
OUR Journal: ODU Undergraduate Research Journal
This paper serves as a review of the state of quantum computing and its application in healthcare. The various avenues for how quantum computing can be applied to healthcare is discussed here along with the conversation about the limitations of the technology. With more and more efforts put into the development of these computers, its future is promising with the endeavors of furthering healthcare and various other industries.
Gate-Controlled Quantum Dots In Two-Dimensional Tungsten Diselenide And One-Dimensional Tellurium Nanowires, Shiva Davari Dolatabadi
Gate-Controlled Quantum Dots In Two-Dimensional Tungsten Diselenide And One-Dimensional Tellurium Nanowires, Shiva Davari Dolatabadi
Graduate Theses and Dissertations
This work focuses on the investigation of gate-defined quantum dots in two-dimensional transition metal dichalcogenide tungsten diselenide (WSe2) as a means to unravel mesoscopic physical phenomena such as valley-contrasting physics in WSe2 flakes and its potential application as qubit, as well as realizing gate-controlled quantum dots based on elementaltellurium nanostructures which may unlock the topological nature of the host material carriers such as Weyl states in tellurium nanowires.The fabrication and characterization of gate-defined hole quantum dots in monolayer and bilayer WSe2 are reported. The gate electrodes in the device design are located above and below the WSe2 nanoflakes to accumulate …
Compilation Optimizations To Enhance Resilience Of Big Data Programs And Quantum Processors, Travis D. Lecompte
Compilation Optimizations To Enhance Resilience Of Big Data Programs And Quantum Processors, Travis D. Lecompte
LSU Doctoral Dissertations
Modern computers can experience a variety of transient errors due to the surrounding environment, known as soft faults. Although the frequency of these faults is low enough to not be noticeable on personal computers, they become a considerable concern during large-scale distributed computations or systems in more vulnerable environments like satellites. These faults occur as a bit flip of some value in a register, operation, or memory during execution. They surface as either program crashes, hangs, or silent data corruption (SDC), each of which can waste time, money, and resources. Hardware methods, such as shielding or error correcting memory (ECM), …
Atomic Gradiometry Based On The Interference Of Microwave Optical Sidebands, Kaleb L. Campbell
Atomic Gradiometry Based On The Interference Of Microwave Optical Sidebands, Kaleb L. Campbell
Optical Science and Engineering ETDs
We describe a novel pulsed magnetic gradiometer based on the optical interference of sidebands generated using two spatially separated alkali vapor cells. The sidebands are produced with high efficiency using parametric frequency conversion of a probe beam interacting with Rubiduim 87 atoms in a coherent superposition of magnetically sensitive hyperfine ground states. First, experimental evidence of the sideband process is described for both steady-state and pulsed operation. Then, a theoretical framework is developed that accurately models sideband generation based on density matrix formalism. The gradiometer is then constructed using two spatially separated vapor cells, and a beat-note is generated. The …
Characterization Of Electrophoretic Deposited Zinc Oxide Nanopartices For The Fabrication Of Next-Generation Nanoscale Electronic Applications, Fawwaz Abduh A. Hazzazi
Characterization Of Electrophoretic Deposited Zinc Oxide Nanopartices For The Fabrication Of Next-Generation Nanoscale Electronic Applications, Fawwaz Abduh A. Hazzazi
LSU Doctoral Dissertations
Several reports state that it is crucial to analyze nanoscale semiconductor materials and devices with potential benefits to meet the need for next-generation nanoelectronics, bio, and nanosensors. The progress in the electronics field is as significant now, with modern technology constantly evolving and a greater focus on more efficient robust optoelectronic applications. This dissertation focuses on the study and examination of the practicality of Electrophoretic Deposition (EPD) of zinc oxide (ZnO) nanoparticles (NPs) for use in semiconductor applications.
The feasibility of several synthesized electrolytes, with and without surfactants and APTES surface functionalization, is discussed. The primary objective of this study …
Methodologies For Quantum Circuit And Algorithm Design At Low And High Levels, Edison Tsai
Methodologies For Quantum Circuit And Algorithm Design At Low And High Levels, Edison Tsai
Dissertations and Theses
Although the concept of quantum computing has existed for decades, the technology needed to successfully implement a quantum computing system has not yet reached the level of sophistication, reliability, and scalability necessary for commercial viability until very recently. Significant progress on this front was made in the past few years, with IBM planning to create a 1000-qubit chip by the end of 2023, and Google already claiming to have achieved quantum supremacy. Other major industry players such as Intel and Microsoft have also invested significant amounts of resources into quantum computing research.
Any viable computing system requires both hardware and …
Crystal Growth And Property Tuning Of Layered Magnetic Topological Semimetals, Krishna Pandey
Crystal Growth And Property Tuning Of Layered Magnetic Topological Semimetals, Krishna Pandey
Graduate Theses and Dissertations
The demand for energy-efficient devices has been growing rapidly due to the need for data-driven technologies and the global energy crisis. As device size approaches the atomic scale, the miniaturization of electronic devices may stop in the near future unless fundamentally new materials or device concepts are developed. The emergent topological materials with exotic properties show remarkable robustness against crystal lattice defects, which are promising for next-generation technology. These materials host exotic properties such as high mobility, large magnetoresistance, chiral anomaly, and surface Fermi arcs, etc. Among various topological materials, the ZrSiS-family materials exhibit two types of Dirac states, which …
Co-Planar Waveguides For Microwave Atom Chips, Morgan Logsdon
Co-Planar Waveguides For Microwave Atom Chips, Morgan Logsdon
Undergraduate Honors Theses
This thesis describes research to develop co-planar waveguides (CPW) for coupling microwaves from mm-scale coaxial cables into 50 μm-scale microstrip transmission lines of a microwave atom chip. This new atom chip confines and manipulates atoms using spin-specific microwave AC Zeeman potentials and is particularly well suited for trapped atom interferometry. The coaxial-to-microstrip coupler scheme uses a focused CPW (FCPW) that shrinks the microwave field mode while maintaining a constant 50 Ω impedance for optimal power coupling. The FCPW development includes the simulation, design, fabrication, and testing of multiple CPW and microstrip prototypes using aluminum nitride substrates. Notably, the FCPW approach …
Unconventional Computation Including Quantum Computation, Bruce J. Maclennan
Unconventional Computation Including Quantum Computation, Bruce J. Maclennan
Faculty Publications and Other Works -- EECS
Unconventional computation (or non-standard computation) refers to the use of non-traditional technologies and computing paradigms. As we approach the limits of Moore’s Law, progress in computation will depend on going beyond binary electronics and on exploring new paradigms and technologies for information processing and control. This book surveys some topics relevant to unconventional computation, including the definition of unconventional computations, the physics of computation, quantum computation, DNA and molecular computation, and analog computation. This book is the content of a course taught at UTK.
Effects Of Vacancies And Electron Temperature On The Electron Phonon Coupling In Cubic Silicon Carbide And Their Connection To The Inelastic Thermal Spike, Salah Al-Smairat
Effects Of Vacancies And Electron Temperature On The Electron Phonon Coupling In Cubic Silicon Carbide And Their Connection To The Inelastic Thermal Spike, Salah Al-Smairat
Doctoral Dissertations
“The electron-phonon interaction is an important interaction in many solids as it influences transport phenomena and related quantities such as the electrical and thermal conductivities, especially in nuclear and space applications. The importance of the electron-phonon interaction in primary damage production in 3C-SiC is the subject of this research.
The electron-phonon coupling factor was calculated using a hybrid Density Functional Perturbation Theory - Classical Electron Gas model. The coupling factor was calculated as a function of electron temperature in pristine and defective 3C-SiC, and relaxed defective cells. The electron-phonon coupling is found to depend strongly on the electronic temperature and …
Intracavity Phase Interferometry Based Fiber Sensors, Luke Jameson Horstman
Intracavity Phase Interferometry Based Fiber Sensors, Luke Jameson Horstman
Optical Science and Engineering ETDs
Intracavity Phase Interferometry (IPI) is a detection technique that exploits the inherent sensitivity of a laser's frequency to the parameters of its cavity. Intracavity interferometry is orders of magnitude more sensitive than its extracavity alternatives. This dissertation improves on previous free-space proof-of-concept designs. By implementing the technique in fiber optics, using optical parametric oscillation, and investigating non-Hermitian quantum mechanics and dispersion tailoring enhancement techniques, IPI has become more applicable and sensitive. Ring and linear IPI configurations were realized in this work, both operating as bidirectional fiber optical parametric oscillators. The benefit of using externally pumped synchronous optical parametric oscillation is …
Quantum State Estimation And Tracking For Superconducting Processors Using Machine Learning, Shiva Lotfallahzadeh Barzili
Quantum State Estimation And Tracking For Superconducting Processors Using Machine Learning, Shiva Lotfallahzadeh Barzili
Computational and Data Sciences (PhD) Dissertations
Quantum technology has been rapidly growing; in particular, the experiments that have been performed with superconducting qubits and circuit QED have allowed us to explore the light-matter interaction at its most fundamental level. The study of coherent dynamics between two-level systems and resonator modes can provide insight into fundamental aspects of quantum physics, such as how the state of a system evolves while being continuously observed. To study such an evolving quantum system, experimenters need to verify the accuracy of state preparation and control since quantum systems are very fragile and sensitive to environmental disturbance. In this thesis, I look …
Hybrid Two Dimensional Quantum Devices, Joshua Patrick Thompson
Hybrid Two Dimensional Quantum Devices, Joshua Patrick Thompson
Graduate Theses and Dissertations
This thesis describes measurements on hybrid material systems involving two dimensional (2D) materials and phenomena along with the development of a small, hermetically sealed cell. The hermetic cell is designed to assist with analyzing sensitive 2D materials outside of an inert environment. When working with van der Waals materials that are especially sensitive to oxygen or water, it can be difficult to identify usable thin flakes without exposing them to air. To help preserve materials for analysis in air, a capsule was designed that isolates the material in an inert environment. Although the capsule is hermetically sealed, the encapsulated material …
Experimental Observation Of Topological Z2 Excitonpolaritons In Transition Metal Dichalcogenide Monolayers, Mengyao Li, Ivan Sinev, Fedor Benimetskiy, Tatyana Ivanova, Ekaterina Khestanova, Svetlana Kiriushechkina, Anton Vakulenko, Sriram Guddala, Maurice Skolnick, Vinod M. Menon, Dmitry Krizhanovskii, Andrea Alù, Anton Samusev, Alexander B. Khanikaev
Experimental Observation Of Topological Z2 Excitonpolaritons In Transition Metal Dichalcogenide Monolayers, Mengyao Li, Ivan Sinev, Fedor Benimetskiy, Tatyana Ivanova, Ekaterina Khestanova, Svetlana Kiriushechkina, Anton Vakulenko, Sriram Guddala, Maurice Skolnick, Vinod M. Menon, Dmitry Krizhanovskii, Andrea Alù, Anton Samusev, Alexander B. Khanikaev
Publications and Research
The rise of quantum science and technologies motivates photonics research to seek new platforms with strong light-matter interactions to facilitate quantum behaviors at moderate light intensities. Topological polaritons (TPs) offer an ideal platform in this context, with unique properties stemming from resilient topological states of light strongly coupled with matter. Here we explore polaritonic metasurfaces based on 2D transition metal dichalcogenides (TMDs) as a promising platform for topological polaritonics. We show that the strong coupling between topological photonic modes of the metasurface and excitons in TMDs yields a topological polaritonic Z2 phase. We experimentally confirm the emergence of one-way …
Designing Cryogenic Strain Device For 2d Materials, Jake Carter
Designing Cryogenic Strain Device For 2d Materials, Jake Carter
Mechanical Engineering Undergraduate Honors Theses
The Churchill lab working within the Physics Department at the University of Arkansas is working to create important quantum states including weak topological insulators (TIs) through the use of symmetry engineering and topological electronic states in two-dimensional (2D) crystals of WHM materials. Experimental results of these topological states have been obstructed due to the difficulty to perform controlled in situ strain. This project strives to create a mount to utilize a piezoelectric nanopositioner within cryostats achieving an in situ strain that creates the quantum states the lab is looking to observe. This report also examines the necessary equations to determine …
Quantum Dynamical Phenomena In Non-Hermitian And Magnomechanical Systems, Saeid Vashahri Ghamsari
Quantum Dynamical Phenomena In Non-Hermitian And Magnomechanical Systems, Saeid Vashahri Ghamsari
Graduate Theses and Dissertations
In this dissertation, we have investigated quantum dynamics via three case studies. First, we studied a system of two coupled waveguides respectively carrying optical damping and optical gain in addition to squeezing elements in one or both waveguides. Such a system is expected to generate highly entangled light fields in the two waveguides. We, however, show that the degree of the created entanglement is significantly affected by the quantum noises associated with the amplification and dissipation. Because of the noise effect, one can only have nonzero entanglement for a limited time interval. Second, we generalized the first project by considering …
Spectator Proton Detection And Reconstruction In Deep Inelastic D(E,EpS) Scattering, David Payette
Spectator Proton Detection And Reconstruction In Deep Inelastic D(E,EpS) Scattering, David Payette
Physics Theses & Dissertations
A Radial Time Projection Chamber (RTPC) was designed and installed in Jefferson Lab's Hall B as part of the BONuS12 (Barely Off-shell Nucleon Structure) experiment. The goal of BONuS12 is to accurately measure the structure function of the neutron by scattering 11 GeV electrons and detecting them with the CLAS12 spectrometer. Deuterium gas was used as an effective neutron target, and the new RTPC was used to detect low- momentum spectator protons. Protons follow a curved path in the 5 Tesla solenoid that is part of CLAS12, ionizing the He-CO2 gas in an annular drift region surrounding the target. These …
Plasmonic Waveguides To Enhance Quantum Electrodynamic Phenomena At The Nanoscale, Ying Li, Christos Argyropoulos
Plasmonic Waveguides To Enhance Quantum Electrodynamic Phenomena At The Nanoscale, Ying Li, Christos Argyropoulos
Department of Electrical and Computer Engineering: Faculty Publications
The emerging field of plasmonics can lead to enhanced light-matter interactions at extremely nanoscale regions. Plasmonic (metallic) devices promise to efficiently control both classical and quantum properties of light. Plasmonic waveguides are usually used to excite confined electromagnetic modes at the nanoscale that can strongly interact with matter. The analysis of these nanowaveguides exhibits similarities with their low frequency microwave counterparts. In this article, we review ways to study plasmonic nanostructures coupled to quantum optical emitters from a classical electromagnetic perspective. These quantum emitters are mainly used to generate single-photon quantum light that can be employed as a quantum bit …
High Mobility N-Type Field Effect Transistors Enabled By Wse2/Pdse2 Heterojunctions, Arthur Bowman Iii
High Mobility N-Type Field Effect Transistors Enabled By Wse2/Pdse2 Heterojunctions, Arthur Bowman Iii
Wayne State University Dissertations
Two-dimensional (2D) semiconductors such as transition metal dichalcogenides (TMDs) have emerged as a promising candidate for post-silicon electronics. Few-layer tungsten diselenide (WSe2), a well-studied TMD, has sown high hole mobility and ON/OFF ratio in field effect transistor (FET) devices. But the n-type performance of WSe2 is still quite limited by the presence of a substantial Schottky Barrier. Palladium diselenide, (PdSe2) is a newly discovered TMD that is of interest because of its high electron mobility, and moderate ON/OFF ratios. However, despite its relatively small bandgap, the n-type performance of few-layer PdSe2 FETs has also been limited by a Schottky barrier, …
Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss
Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss
Theses and Dissertations
Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …
Recovery Of Phosphorus From Florida Phosphatic Waste Clay, Amir Eskanlou
Recovery Of Phosphorus From Florida Phosphatic Waste Clay, Amir Eskanlou
Graduate Theses, Dissertations, and Problem Reports
This MS thesis examines the recovery of phosphorus (P) from Florida waste clay (WC). A comprehensive literature review revealed that: (i)-The most important values being lost to WC are P and rare earth elements (REEs). For the recovery of these values from WC, two crucial attempts are the removal of extremely fine-sized clays, followed by the recovery of phosphate content, which can pave the path for the recovery of REEs; (ii)-Any scientific/ technological solution should, at the same time, be economically and environmentally attractive to the industry. As such, moving from mostly chemical separation processes to the primarily physical/ physicochemical …
Reflection And Transmission Of Electromagnetic Pulses At A Planar Dielectric Interface: Theory And Quantum Lattice Simulations, Abhay K. Ram, George Vahala, Linda Vahala, Min Soe
Reflection And Transmission Of Electromagnetic Pulses At A Planar Dielectric Interface: Theory And Quantum Lattice Simulations, Abhay K. Ram, George Vahala, Linda Vahala, Min Soe
Electrical & Computer Engineering Faculty Publications
There is considerable interest in the application of quantum information science to advance computations in plasma physics. A particular point of curiosity is whether it is possible to take advantage of quantum computers to speed up numerical simulations relative to conventional computers. Many of the topics in fusion plasma physics are classical in nature. In order to implement them on quantum computers, it will require couching a classical problem in the language of quantum mechanics. Electromagnetic waves are routinely used in fusion experiments to heat a plasma or to generate currents in the plasma. The propagation of electromagnetic waves is …
Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
MSU Graduate Theses
Atomic Layer Deposition is a method of manufacturing thin film materials. Metal-oxides such as zinc-oxide and aluminum-oxide are particularly interesting candidates for use in microelectronic devices such as tunnel junction barriers, transistors, Schottky diodes, and more. By adopting a 3D Kinetic Monte Carlo model capable of simulating ZnO deposition, the effect of parameters including deposition temperature, chamber pressure, and composition of the initial substrate at the beginning of deposition can be investigated. This code generates two random numbers: One is used to select a chemical reaction to occur from a list of all possible reactions and the second is used …
Optical Properties Of Ultrathin In(Ga)As/Gaas And In(Ga)N/Gan Quantum Wells, Yurii Maidaniuk
Optical Properties Of Ultrathin In(Ga)As/Gaas And In(Ga)N/Gan Quantum Wells, Yurii Maidaniuk
Graduate Theses and Dissertations
Recently, structures based on ultrathin quantum wells (QWs) began to play a critical role in modern devices, such as lasers, solar cells, infrared photodetectors, and light-emitting diodes. However, due to the lack of understanding of the formation mechanism of ultrathin QWs during the capping process, scientists and engineers cannot fully explore the potential of such structures. This study aims to investigate how structural parameters of ultrathin QWs affect their emission properties by conducting a systematic analysis of the optical properties of In(Ga)As/GaAs and In(Ga)N/GaN ultrathin QWs. Specifically, the analysis involved photoluminescence measurements combined with effective bandgap simulation, x-ray diffraction, and …
Radial Basis Densities And The Density Functional-Based Atom-In-Molecule: Designing Charge-Transfer Potentials, Godwin Amo-Kwao
Radial Basis Densities And The Density Functional-Based Atom-In-Molecule: Designing Charge-Transfer Potentials, Godwin Amo-Kwao
Nanoscience and Microsystems ETDs
Classical potentials that are capable of describing charge transfer and charge polarization in complex systems are of central importance for classical atomistic simulation of biomolecules and materials. Current potentials—regardless of the system—do not generalize well, and, with the exception of highly-specialized empirical potentials tuned for specific systems, cannot describe chemical bond formation and breaking. The charge-transfer embedded atom method (CT-EAM), a formal, DFT-based extension to the original EAM for metals, has been developed to address these issues by modeling charge distortion and charge transfer in interacting systems using pseudoatom building blocks instead of the electron densities of isolated atoms. CT-EAM …