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Full-Text Articles in Physics

Yield-Stress Fluids In Confined Geometries, Thalia Magyar Aug 2020

Yield-Stress Fluids In Confined Geometries, Thalia Magyar

Electronic Thesis and Dissertation Repository

A yield-stress fluid is a material that has properties of both solids and conventional liquids that only begins to flow when subject to a finite stress. The behaviour of yield-stress fluids is interesting and important in many applications. It is expected that the rheological properties of a yield-stress fluid will change when confined to a region with a length scale comparable to the characteristic scale of its microstructure. The particle size and polydispersity of two yield-stress fluids, Carbopol and poly(N-isopropylacrylamide), were determined using dynamic light scattering. A rheological characterization was performed on these two yield-stress fluids. Flow of ...


The Journey Of A Single Polymer Chain To A Nanopore, Navid Afrasiabian Apr 2020

The Journey Of A Single Polymer Chain To A Nanopore, Navid Afrasiabian

Electronic Thesis and Dissertation Repository

Single chain translocation has been eagerly studied for more than two decades due to its importance in biological processes and also, providing a better understanding of polymer dynamics. Polymer translocation can be divided into three stages of reaching the pore, entering the pore and passing through it. We study the delivery of the chain from the bulk to the entrance, which is called the capture process, for a single chain driven by hydrodynamic flow. Our molecular dynamics-lattice Boltzmann simulations show that the converging flow around the nanopore not only facilitates the process of finding the pore but also deforms the ...


Si Nanocrystal Synthesis Via Double Implantation And Variable Implantation, James M. Gaudet Feb 2020

Si Nanocrystal Synthesis Via Double Implantation And Variable Implantation, James M. Gaudet

Electronic Thesis and Dissertation Repository

Silicon (Si) nanocrystals (nc) precipitated from silicon-implanted silicon oxide (SiO2) are of interest as a novel light source for illumination, biomedical applications, optical computing, etc. They have some advantages over conventional III-V compound semiconductor nanocrystals produced by colloidal synthesis. They are compatible with Si/SiO2 based semiconductor processing, are stable, non-toxic at point of synthesis and consumption, and their luminescence falls with the infrared transmission window of biological materials. Unfortunately, synthesis of Si-nc embedded SiO2 is uneconomical and is not as amenable to precise control of the size distribution of nanocrystals as is the case for III-V ...


Studying Resting State And Stimulus Induced Bold Activity Using The Generalized Ising Model And Independent Component Graph Analysis, Sivayini Kandeepan Jan 2020

Studying Resting State And Stimulus Induced Bold Activity Using The Generalized Ising Model And Independent Component Graph Analysis, Sivayini Kandeepan

Electronic Thesis and Dissertation Repository

Although many technical advancements have been made, neuroscientists still struggle to explain the underlying behaviour of how brain regions communicate with each other to form large-scale functional networks. functional Magnetic Resonance Imaging (fMRI) has been commonly used to investigate changes between brain regions over time using the Blood Oxygen Level Dependent (BOLD) signal.

The goal of this thesis is to show the applicability of novel techniques and tools, such as the generalized Ising model (GIM) and the independent component graph analysis (GraphICA), to obtain information on the functional connectivity of populations with altered perception of consciousness. The GIM was used ...


Effects Of Impurities On Calcium Oxalate Crystallization As Measured By Atomic Force Microscopy, Himasha Wijesekara Dec 2019

Effects Of Impurities On Calcium Oxalate Crystallization As Measured By Atomic Force Microscopy, Himasha Wijesekara

Electronic Thesis and Dissertation Repository

Calcium oxalate crystals are found in kidney stones as either calcium oxalate monohydrate (COM) or calcium oxalate dihydrate (COD). COM crystals are the most abundant form as they are thermodynamically more stable than COD crystals under physiological conditions. Certain aspartic acid-rich molecules such as osteopontin (OPN) are known to affect stone formation by inhibiting COM and COD growth. We have studied COM {010} and COD {100} faces in the presence of OPN, poly-aspartic acid (poly-ASP) and synthetic peptides derived from OPN to investigate the inhibitor mechanism.

We observed that poly-ASP preferentially inhibits one particular direction of {010} faces on COM ...


Numerical And Semi-Analytical Estimation Of Convective Heat Transfer Coefficient For Buildings In An Urban-Like Setting, Anwar Demsis Awol Dec 2019

Numerical And Semi-Analytical Estimation Of Convective Heat Transfer Coefficient For Buildings In An Urban-Like Setting, Anwar Demsis Awol

Electronic Thesis and Dissertation Repository

Urban building arrangements such as packing density, orientation and size are known to influence the microclimate surrounding each building. Studies on the impact of urban microclimatic changes on convective heat transfer coefficient (CHTC) from a stock of buildings, however, have been rare in surveyed literature. The present study focuses on numerical and analytical investigation of CHTC from building-like models with homogeneous set of equal and unequal planar and frontal densities. Consequently, the study discusses the CHTC response in relation to broader changes in the urban surface form. Part of the process involves the development of a simplified one-dimensional semi-analytical CHTC ...


Numerical Simulations Of Complex Crater Formation In Layered And Mixed Targets, Ryan Hopkins Dec 2019

Numerical Simulations Of Complex Crater Formation In Layered And Mixed Targets, Ryan Hopkins

Electronic Thesis and Dissertation Repository

Numerical simulations of hypervelocity impact events provide a unique method of analyzing the mechanics that govern impact crater formation. This thesis describes modifications that were made to the impact Simplified Arbitrary Lagrangian Eulerian (iSALE) shock-physics code in order to more accurately simulate meteorite impacts into layered target sequences and details several applications that were investigated using this improved strength model.

Meteorite impacts occur frequently in layered targets but resolving thin layers in the target sequence is computationally expensive and therefore not often considered in numerical simulations. To address this limitation iSALE was modified to include an anisotropic yield criterion and ...


Methodologies For Metal Functionalization Of Phosphorus Based Photopolymer Networks, Vanessa Béland Oct 2019

Methodologies For Metal Functionalization Of Phosphorus Based Photopolymer Networks, Vanessa Béland

Electronic Thesis and Dissertation Repository

Photopolymer networks with phosphonium cation, alkyl phosphine and olefin functionality were designed, synthesized and functionalized with metals by metathesis, coordination and hydrometallation reactions, respectively. The materials were strategically designed so that the metal functionalization step could be monitored and quantified. In some cases, this involved characterization by IR, NMR, or X-ray spectroscopic techniques, or by comparison to molecular analogues. It was found that by using a bi-functional photopolymer network, the material could be bi-metallized by orthogonal mechanisms. All metallized polymer networks were tested for their suitability as precursors to metal-containing ceramics. The polymers were pyrolyzed, and on analysis it was ...


The Effect Of Spatial Averaging On Db/Dt Exposure Values For Implanted Medical Devices, Christopher Ap Brown Aug 2019

The Effect Of Spatial Averaging On Db/Dt Exposure Values For Implanted Medical Devices, Christopher Ap Brown

Electronic Thesis and Dissertation Repository

Magnetic resonance imaging (MRI) is a medical imaging modality that has seen continuous growth in the decades since its introduction. In conjunction with this increase in the use of MRI, there has also been a growth in the number of patients having implanted medical devices, such as pacemakers. These devices can have undesirable interactions with the MR system. The safety of these interactions must be guaranteed while ensuring that safety limits are not so conservative that they would preclude too many patients from benefiting from MRI. One factor that could make limits less restrictive is spatial averaging of the fields ...


Porous Membranes From 2d Materials And Their Integration Into Chemiresistive Sensors For In-Line Detection Of Cadmium In Water Filtration Devices, Sheldon Van Middelkoop Aug 2019

Porous Membranes From 2d Materials And Their Integration Into Chemiresistive Sensors For In-Line Detection Of Cadmium In Water Filtration Devices, Sheldon Van Middelkoop

Electronic Thesis and Dissertation Repository

As the global population increases, the need for drinking water is an ever-present concern. Water contamination from cadmium needs to be avoided due to the damaging effects of Cd dications to the human health. The Environmental Protection Agency (EPA) has set an extremely low permissible limit for Cd2+ in water, at 5 parts-per-billion (PPB), which poses extreme challenges towards Cd2+ detection and retention in specific water purification devices. This has led to a rush in the development of low-cost and scalable devices with in-line Cd2+sensing capabilities, with the ability to simultaneously purify water and monitor its ...


Development Of A 1-Dimensional Data Assimilation To Determine Temperature And Relative Humidity Combining Raman Lidar Backscatter Measurements And A Reanalysis Model, Shayamila N. Mahagammulla Gamage Jul 2019

Development Of A 1-Dimensional Data Assimilation To Determine Temperature And Relative Humidity Combining Raman Lidar Backscatter Measurements And A Reanalysis Model, Shayamila N. Mahagammulla Gamage

Electronic Thesis and Dissertation Repository

Water vapor is the most dominant greenhouse gas in Earth's atmosphere. It is highly variable and its variations strongly depend on changes in temperature. Atmospheric water vapor can be expressed as relative humidity (RH), the ratio of the partial pressure of water vapor in the mixture to the equilibrium vapor pressure of water over a flat surface of pure water at a given temperature. Liquid water can exist as super-cooled water for temperatures between 0C to -38C. Thus, RH can be measured either relative to water (RHw) or to ice (RHi). RHi measurements are important in the upper tropospheric ...


Calculating The Dimensionality Of The Brain, And Other Applications Of An Optimized Generalized Ising Model In Predicting Brain's Spontaneous Functions, Pubuditha M. Abeyasinghe Apr 2019

Calculating The Dimensionality Of The Brain, And Other Applications Of An Optimized Generalized Ising Model In Predicting Brain's Spontaneous Functions, Pubuditha M. Abeyasinghe

Electronic Thesis and Dissertation Repository

Understanding a system as complex as the human brain is a very demanding task. Directly working with structural and functional neuroimaging data has led to most of the understanding we have gained about the human brain. However, performing only the direct statistical comparisons on the empirical function and the structure does not fully explain the observed long-range functional correlations. Therefore, implementations of mathematical models to gain further understanding of the relationship between the structure and function of the brain is critical. Additionally, spontaneous functions of the brain can only be predicted using computer simulated models; which will be pivotal for ...


Investigation Of Flow Disturbances And Multi-Directional Wall Shear Stress In The Stenosed Carotid Artery Bifurcation Using Particle Image Velocimetry, Amanda L. Dicarlo Dec 2018

Investigation Of Flow Disturbances And Multi-Directional Wall Shear Stress In The Stenosed Carotid Artery Bifurcation Using Particle Image Velocimetry, Amanda L. Dicarlo

Electronic Thesis and Dissertation Repository

Hemodynamics and shear forces are associated with pathological changes in the vascular wall and its function, resulting in the focal development of atherosclerosis. Flow complexities that develop in the presence of established plaques create environments favourable to thrombosis formation and potentially plaque rupture leading to stroke. The carotid artery bifurcation is a common site of atherosclerosis development. Recently, the multi-directional nature of shear stress acting on the endothelial layer has been highlighted as a risk factor for atherogenesis, emphasizing the need for accurate measurements of shear stress magnitude as well direction. In the absence of comprehensive patient specific datasets numerical ...


Properties Of Si Quantum Dots, Carolyn C. F Cadogan Dec 2018

Properties Of Si Quantum Dots, Carolyn C. F Cadogan

Electronic Thesis and Dissertation Repository

The fundamental properties of matter in confined particles change dramatically due to quantum effects. In this work, we have explored the optical properties of silicon quantum dots (Si-QDs) embedded in Si3N4; and the role of crystallinity on the optical properties and formation of Si-QDs in Al2O3. This work examined the role of (1) annealing temperature and the composition of the film, (2) Al doping of the host Si3N4 film, (3) doping Si-QDs and (4) Al and P passivation of Si-QDs on the PL intensity of Si-QDs embedded in Si3N ...


Copper-Nanoparticle Decorated Graphene Thin Films: Applications In Metal-Assisted Etching And Synthesis Of Next-Generation Graphene-Based Nanomaterials, Jaewoo Park Oct 2018

Copper-Nanoparticle Decorated Graphene Thin Films: Applications In Metal-Assisted Etching And Synthesis Of Next-Generation Graphene-Based Nanomaterials, Jaewoo Park

Electronic Thesis and Dissertation Repository

Since 2006, the experimental discovery of graphene, a single-layer of carbon atoms, has spurred tremendous efforts towards new graphene-based materials. In graphene research, there is a recent trend towards next-generation materials in which graphene layers are locally modified in a controlled fashion at the nanoscale and tailored for specific applications. Examples include nanoparticle-decorated graphene thin films with surface potential tailored for nanoelectronics or advanced catalysis, graphene nanoribbons, graphene quantum dots, and the scalable fabrication of tiny pores in graphene, which are suitable to applications requiring ultrathin molecular sieving membranes. This research is focused on the development of new applications of ...


High Resolution Ion Beam Investigations Of The Mechanisms Of Titanium Anodization, Mitchell A. Brocklebank Oct 2018

High Resolution Ion Beam Investigations Of The Mechanisms Of Titanium Anodization, Mitchell A. Brocklebank

Electronic Thesis and Dissertation Repository

The unique behaviour of thin films, and their surfaces and interfaces, significantly impact material and device properties. Probing these structures with ion beams (IB) provides quantitative composition and thicknesses measurements. In this dissertation, the IB techniques of medium energy ion scattering (MEIS), nuclear reaction profiling (NRP) and Rutherford backscattering spectrometry (RBS) are used to analyze energy losses in ultra-thin films, as well as elucidate the mechanisms of anodic film growth.

Accurate stopping cross sections of protons, ε, in the medium energy range (50-170 kV) often show deviations from Bragg’s rule. Here, εTi, εSi, and εTiO2, where ...


Experimental Measurements Of Human Cough Airflows From Healthy Subjects And Those Infected With Respiratory Viruses, Nicholas Dudalski Sep 2018

Experimental Measurements Of Human Cough Airflows From Healthy Subjects And Those Infected With Respiratory Viruses, Nicholas Dudalski

Electronic Thesis and Dissertation Repository

Research concerning person-to-person respiratory virus transmission is required to develop reliable, evidence-based infection prevention and control measures. Experimental studies of human coughs were comprehensively critiqued from the point of view of methodologies, aerodynamics, droplet dispersion and virology. Particle image velocimetry (PIV) and hot-wire anemometry (HWA) measurements were conducted at x=1 m away from the mouth of human subjects to develop a model for cough flow behaviour at greater distances from the mouth than those studied previously. Experiments were conducted for sick subjects who had presented with influenza-like illness, together with a cohort of healthy subjects. Biological aerosol sampling was ...


The Periglacial Landscape Of Mars: Insight Into The 'Decameter-Scale Rimmed Depressions' In Utopia Planitia, Arya Bina Aug 2018

The Periglacial Landscape Of Mars: Insight Into The 'Decameter-Scale Rimmed Depressions' In Utopia Planitia, Arya Bina

Electronic Thesis and Dissertation Repository

Currently, Mars appears to be in a ‘frozen’ and ‘dry’ state, with the clear majority of the planet’s surface maintaining year-round sub-zero temperatures. However, the discovery of features consistent with landforms found in periglacial environments on Earth, suggests a climate history for Mars that may have involved freeze and thaw cycles. Such landforms include hummocky, polygonised, scalloped, and pitted terrains, as well as ice-rich deposits and gullies, along the mid- to high-latitude bands, typically with no lower than 20o N/S. The detection of near-surface and surface ice via the Phoenix lander, excavation of ice via recent impact cratering ...


Performance Impact Of Different Lower-Limb Setup Positions In The Backstroke Swimming Start, Gordon E. Barkwell Aug 2018

Performance Impact Of Different Lower-Limb Setup Positions In The Backstroke Swimming Start, Gordon E. Barkwell

Electronic Thesis and Dissertation Repository

The performance impact of different knee extension angles in the setup position for a backstroke start was evaluated using an instrumented starting surface. Ten backstroke swimmers completed maximum-effort starts in each of two setup positions: one with the knees flexed, and one with the knees extended. The start handles and touchpad were instrumented with tri-axial force plates. Activity of major hip and knee extensors was measured using surface electromyography. Body position was recorded throughout the start using two high-speed cameras. There was no difference in time to 10 m between the two conditions, indicating there is likely no advantage in ...


Topological Recursion And Random Finite Noncommutative Geometries, Shahab Azarfar Aug 2018

Topological Recursion And Random Finite Noncommutative Geometries, Shahab Azarfar

Electronic Thesis and Dissertation Repository

In this thesis, we investigate a model for quantum gravity on finite noncommutative spaces using the topological recursion method originated from random matrix theory. More precisely, we consider a particular type of finite noncommutative geometries, in the sense of Connes, called spectral triples of type ${(1,0)} \,$, introduced by Barrett. A random spectral triple of type ${(1,0)}$ has a fixed fermion space, and the moduli space of its Dirac operator ${D=\{ H , \cdot \} \, ,}$ ${H \in {\mathcal{H}_N}}$, encoding all the possible geometries over the fermion space, is the space of Hermitian matrices ${\mathcal{H}_N}$. A distribution of ...


Vibrating-Wire Rheometry, Cameron C. Hopkins Aug 2018

Vibrating-Wire Rheometry, Cameron C. Hopkins

Electronic Thesis and Dissertation Repository

This thesis consists of two projects on the behaviour of a novel vibrating-wire rheometer and a third project studying the gelation dynamics of aqueous solutions of Pluronic F127. In the first study, we use COMSOL to perform two-dimensional simulations of the oscillations of a wire in Newtonian and shear-thinning fluids. Our results show that the resonant behaviour of the wire agrees well with the theory of a wire vibrating in Newtonian fluids. In shear-thinning fluids, we find resonant behaviour similar to that in Newtonian fluids. In addition, we find that the shear-rate and viscosity in the fluid vary significantly in ...


Effects Of High Pressure On Photochemical Reactivity Of Organic Molecular Materials Probed By Vibrational Spectroscopy, Jiwen Guan Jul 2018

Effects Of High Pressure On Photochemical Reactivity Of Organic Molecular Materials Probed By Vibrational Spectroscopy, Jiwen Guan

Electronic Thesis and Dissertation Repository

Chemical transformations of molecular materials induced by high pressure and light radiation exhibit novel and intriguing aspects that have attracted much attention in recent years. Particularly, under the two stimuli, entire transformations of molecular species can be realized in condensed phases without employing additional chemical constraints, e.g., the need of solvents, catalysts or radical initiators. This new synthetic approach in chemistry therefore satisfies increasing need for production methods with reduced environmental impacts. Motivated by these promises, my Ph. D thesis focuses on this state-of-the-art branch of high-pressure photochemistry. Specifically, high pressure is employed to create the necessary reaction conditions ...


Defect-Related Magnetic Properties Of Nanostructured Nickel Oxide Thin Films For Solar Cell Applications, Angela E. Ezugwu Jun 2018

Defect-Related Magnetic Properties Of Nanostructured Nickel Oxide Thin Films For Solar Cell Applications, Angela E. Ezugwu

Electronic Thesis and Dissertation Repository

Transparent conducting oxides (TCOs) are extensively investigated because of their applications as transparent electrodes in solar cells and light-emitting devices. TCOs of interest include indium-tin oxide, aluminum-doped zinc oxide, nickel oxide (NiO), and their combinations. There is strong interest in NiO because no heteroatoms are required to “dope” it at high transparency levels. It has been speculated that paramagnetic defects due to Ni3+ centers and O interstitials are responsible for the electrical conductivity of otherwise insulating and antiferromagnetic NiO, but direct investigation of such defects has been limited. Here, the electrical conductivity in nanostructured NiO thin films is investigated ...


On The Reduction Of The Driving Force In Shear-Driven Flows, Sakib Shadman Apr 2018

On The Reduction Of The Driving Force In Shear-Driven Flows, Sakib Shadman

Electronic Thesis and Dissertation Repository

In shear-driven flows, an external driving force is needed to maintain the relative movement of horizontal plates. This thesis presents a systematic analysis on using spatially periodic heating and grooved surfaces to control this force. It is found that the use of periodic heating creates a buoyancy-driven effect that always reduces this force. The use of proper heating may even lead to the complete elimination of this force. It is further found that the use of isothermal grooved surfaces always enhances flow resistance, resulting in an increase of this force. When grooves and heating are applied together, their interaction induces ...


Compact Sensing Platforms Based On Localized Surface Plasmon Resonance, Zhutian Ding Apr 2018

Compact Sensing Platforms Based On Localized Surface Plasmon Resonance, Zhutian Ding

Electronic Thesis and Dissertation Repository

The development of plasmonic sensors mainly focuses on the improvement of their sensitivities that are approaching the theoretical limit. This work aims to propose, fabricate and characterize compact sensing platforms that are highly adaptable and easy to be miniaturized, without compromising their sensitivities. A plasmonic sensing system that allows the excitation of localized surface plasmon resonance (LSPR) by individual waveguide modes is presented conceptually and experimentally. Another compact sensing platform is proposed based on the ensemble hypothesis developed in this thesis.


Numerical Studies Of Electrohydrodynamic Flow Induced By Corona And Dielectric Barrier Discharges, Chaoao Shi Feb 2018

Numerical Studies Of Electrohydrodynamic Flow Induced By Corona And Dielectric Barrier Discharges, Chaoao Shi

Electronic Thesis and Dissertation Repository

Electrohyrodynamic (EHD) flow produced by gas discharges allows the control of airflow through electrostatic forces. Various promising applications of EHD can be considered, but this requires a deeper understanding of the physical mechanisms involved.

This thesis investigates the EHD flow generated by three forms of gas discharge. First, a multiple pin-plate EHD dryer associated with the positive corona discharge is studied using a stationary model. Second, the dynamics of a dielectric barrier discharge (DBD) plasma actuator is simulated with a time-dependent solver. Third, different configurations of the extended DBD are explored to enhance the EHD flow.

The results of the ...


Optimization Of Design Procedures For Delta Relaxation Enhanced Magnetic Resonance, Daniel J. Martire Feb 2018

Optimization Of Design Procedures For Delta Relaxation Enhanced Magnetic Resonance, Daniel J. Martire

Electronic Thesis and Dissertation Repository

Delta relaxation enhanced magnetic resonance (dreMR) is a magnetic resonance imaging (MRI) method that produces contrast based on longitudinal relaxation dispersion. Through modulation of the magnetic field using an actively-shielded, field-cycling insert coil, this technique increases probe specificity and suppresses remaining signal. However, significant improvements are needed. This thesis addresses two advancements in dreMR with a focus on optimizing design procedures. A general procedure was developed to design split power solenoid magnets. The procedure was then applied to the design of a switched-field exposure system. A coil was constructed and the method was validated. This procedure can be used for ...


Three Experiments On Complex Fluids, Yang Liu Dec 2017

Three Experiments On Complex Fluids, Yang Liu

Electronic Thesis and Dissertation Repository

The behaviour of complex fluids is fundamentally interesting and important in many applications. This thesis reports on three experiments on the thermal and rheological behaviour of complex fluids. The first is a study of the rheological properties of and heat transport in a saline solution of hydroxyethyl cellulose. This material has been used as a tissue phantom in testing the behavior of medical devices in MRI scanners. We find it behaves as a typical entangled polymer, and flows in response to local heating, such as could occur due to eddy-current heating of metallic devices in an MR scanner. We use ...


Gamma-Radiation Induced Corrosion Of Alloy 800, Mojtaba Momeni Nov 2017

Gamma-Radiation Induced Corrosion Of Alloy 800, Mojtaba Momeni

Electronic Thesis and Dissertation Repository

This thesis presents a newly developed mechanism and predictive model for the corrosion of Alloy 800. The Fe-Cr-Ni Alloy (Incoloy 800) is mainly used for steam generator (SG) tubing in CANDU and PWR reactors and is a candidate material for the proposed Canadian Supercritical Water Reactor (SCWR) in which it will be exposed to extreme conditions of high radiation flux and large temperature gradients. The influence of gamma radiation and water chemistry conditions on the corrosion behaviour of Alloy 800 are studied in this work. Ionizing radiation creates reducing (•eaq, •H, •O2-) and oxidizing radiolysis (•OH, H2 ...


Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut Aug 2017

Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut

Electronic Thesis and Dissertation Repository

Practical Kohn–Sham density-functional calculations require approximations to the exchange-correlation energy functional, EXC[ρ], or the exchange-correlation potential, vXC(r), defined as the functional derivative of EXC[ρ] with respect to the electron density, ρ. This thesis focuses on the following problems: (i) development of approximate exchange-correlation potentials by modelling the exchange-correlation charge distribution; (ii) accurate approximation of functional derivatives of orbital-dependent functionals; (iii) generation of exchange-correlation potentials from many-electron wavefunctions; (iv) analysis of accurate exchange-correlation potentials in atoms and molecules.

The advantage of modelling the exchange-correlation potential through the exchange-correlation charge distribution, qXC(r), is ...