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Articles 2911 - 2940 of 12521
Full-Text Articles in Physical Sciences and Mathematics
The Global Energy Crisis, Katie Calhoun
The Global Energy Crisis, Katie Calhoun
Facing the Future Lessons
The world is at an energy tipping point. Countries and communities can choose to be proactive or wait and be reactive, however it is much less costly to do the former. In this project, high school environmental science students will examine the current energy use and concerns in a named country or community, analyze the pros and cons of the current energy situation and how it effects the social, economic and environmental aspects of the culture, then create a more sustainable, resilient plan for that country.
Determining The Molecular Mechanisms Of Huntington’S Disease Through Multi-Scale Modeling, Kiersten Ruff
Determining The Molecular Mechanisms Of Huntington’S Disease Through Multi-Scale Modeling, Kiersten Ruff
Arts & Sciences Electronic Theses and Dissertations
Huntington’s disease (HD) is associated with a mutational CAG repeat expansion within exon 1 of the huntingtin (Htt) gene. Post-transcriptional processing leads to the generation of N-terminal Htt protein fragments (Htt-NTFs), including those that encompass exon 1 (Httex1). Within Httex1, the CAG-repeat encoded polyglutamine (polyQ) tract is flanked N-terminally by a 17-residue amphipathic stretch (N17) and C-terminally by a 50-residue proline rich (PR) domain. Htt-NTFs, including Httex1, are among the smallest fragments that recapitulate HD pathology in mouse models. However, the direct link between Htt-NTFs with polyQ expansions and neurodegeneration that leads to HD remains unresolved. Despite being a monogenic …
Synthesis, Characterization, And Biological Activity Of Spherical Nucleic Acid (Sna) Constructs For Cancer Therapy And Imaging, Colin Calabrese
Synthesis, Characterization, And Biological Activity Of Spherical Nucleic Acid (Sna) Constructs For Cancer Therapy And Imaging, Colin Calabrese
Arts & Sciences Electronic Theses and Dissertations
This dissertation focuses on the development of biocompatible oligonucleotide-based nanomaterials, known as spherical nucleic acids (SNAs), as therapeutic and diagnostic agents for intracellular gene regulation and in vivo cancer imaging by positron emission tomography (PET). SNAs consist of a nanoparticle core functionalized with a dense shell of oligonucleotides such as deoxyribonucleic acid (DNA). Detailed synthetic procedures and characterization of novel SNAs with purpose-built biocompatible core materials are described. The SNAs exhibit comparable chemical, physical and biological properties regardless of core composition. The functionalities of the SNAs were further tailored by deliberate design and chemical modification of their oligonucleotide sequences.
The …
Understanding Household, Network, And Organizational Drivers Of Adoption Of Cleaner Cooking Fuels In Rural India, Praveen Kumar
Understanding Household, Network, And Organizational Drivers Of Adoption Of Cleaner Cooking Fuels In Rural India, Praveen Kumar
Arts & Sciences Electronic Theses and Dissertations
Adoption of evidence-based cleaner cooking systems such as Liquefied Petroleum Gas (LPG) is a crucial first step in eventually providing a sustainable solution for household air pollution. To promote adoption of LPG in below poverty line households, we require evidence-based implementation strategies. For these strategies to be feasible and scalable, they need to be grounded in a thorough understanding of the household, network, and organizational level drivers of LPG adoption. However, systematic research on adoption of LPG by poor communities is still lacking.
The overall objective of the study was to develop a better understanding about new insights on the …
Mri In Cancer: Improving Methodology For Measuring Vascular Properties And Assessing Radiation Treatment Effects In Brain, Chong Duan
Arts & Sciences Electronic Theses and Dissertations
Tumors cannot survive, progress and metastasize without recruiting new blood vessels. Vascular properties, including perfusion and permeability, provide valuable information for characterizing cancers and assessing therapeutic outcomes. Dynamic contrast-enhanced (DCE) MRI is a non-invasive imaging technique that affords quantitative parameters describing the underlying vascular structure of tissue. To date, the clinical application of DCE-MRI has been hampered by the lack of standardized and validated quantitative modeling approaches for data analysis.
From a therapeutic perspective, radiation therapy is a central component of the standard treatment for patients with cancer. Besides killing cancer cells, radiation also induces parenchymal and stromal changes in …
Genetic And Biological Studies On Solanum Plants: Insights Into The Leaf Wax Alkane Paleoclimate Proxy, Amanda Lorraine Dorothy Bender
Genetic And Biological Studies On Solanum Plants: Insights Into The Leaf Wax Alkane Paleoclimate Proxy, Amanda Lorraine Dorothy Bender
Arts & Sciences Electronic Theses and Dissertations
The hydrogen isotopic composition (δ2H) of precipitation records fluxes of water in the hydrological cycle, and can reflect climatic variables such as temperature and humidity. Leaf wax n-alkanes can record δ2H of precipitation; consequently, n-alkanes extracted from sedimentary archives are commonly used as proxies for paleoenvironmental reconstruction. However, the utility of the leaf wax paleoclimate proxy is modulated by uncertainty about how physiological processes affect hydrogen isotopic compositions during alkane biosynthesis. This work aims to improve our understanding of the leaf wax paleoclimate proxy by examining biological and environmental sources of variability on cuticular leaf waxes. We used Solanum (tomato) …
Investigating Core Shale Depositional Environments Of Late Pennsylvanian Cyclothems Utilizing Geochemical Proxies To Test The Superestuarine Model, Bryce A. Mathis
Investigating Core Shale Depositional Environments Of Late Pennsylvanian Cyclothems Utilizing Geochemical Proxies To Test The Superestuarine Model, Bryce A. Mathis
LSU Master's Theses
The Late Paleozoic Midcontinent Sea (LPMS) inundated vast areas of the North American interior during glacio-eustatic transgressions, depositing widespread black shales facies within the core shale intervals of major cyclothems. These black shale deposits are unique because no modern analogs can adequately explain the depositional environments and model for organic matter preservation across such vast ancient epicontinental settings. One possible explanation is that a superestuarine circulation system developed across the LPMS during humid interglacial phases, which promoted strong water column stratification and benthic anoxia.
The goal of this research was to test the validity of the superestuarine estuarine model and …
Elliptic Solutions And Solitary Waves Of A Higher Order Kdv-Bbm Long Wave Equation, S.C. Mancas, Ronald Adams
Elliptic Solutions And Solitary Waves Of A Higher Order Kdv-Bbm Long Wave Equation, S.C. Mancas, Ronald Adams
Publications
We provide conditions for existence of hyperbolic, unbounded periodic and elliptic solutions in terms of Weierstrass ℘ functions of both third and fifth-order KdV–BBM (Korteweg-de Vries–Benjamin, Bona & Mahony) regularized long wave equation. An analysis for the initial value problem is developed together with a local and global well-posedness theory for the third-order KdV–BBM equation. Traveling wave reduction is used together with zero boundary conditions to yield solitons and periodic unbounded solutions, while for nonzero boundary conditions we find solutions in terms of Weierstrass elliptic ℘ functions. For the fifth-order KdV–BBM equation we show that a parameter γ = 1/12 …
The Effects Of Gender And Ethnicity On Students' Perceptions Of Small-Group Learning In Collegiate Mathematics Courses, Layla Potts
Master's Theses and Doctoral Dissertations
Qualitative studies of students' perceptions on small-group work are limited, and few offer insights on the perceptions of women and minority students, for whom quantitative research suggests that small-group work is most beneficial. The aim of this research project is to conduct a qualitative analysis on the perceptions of women and minority students on their small-group learning experiences in collegiate mathematics courses. We conducted a Likert-scale survey of 114 Eastern Michigan University undergraduate students who were enrolled in a cross section of mathematics courses. The data were analyzed using statistical measures such as the frequency and modes of each response, …
Temperature-Modulated Expression Of Allometric Respiration Strategies Supports A Metabolic Scaling Rule, Chet F. Rakocinski, Kelsey Burns Gillam
Temperature-Modulated Expression Of Allometric Respiration Strategies Supports A Metabolic Scaling Rule, Chet F. Rakocinski, Kelsey Burns Gillam
Faculty Publications
A model based on the mass-specific oxygen consumption rate of the tolerant polychaete, Capitella telata, related meaningfully to a novel metabolic scaling rule as applied to the infaunal size spectrum. Depending on temperature, C. telataexpressed divergent oxyregulating or oxyconforming strategies relative to oxygen availability. A non-linear response surface fitted to the allometric exponents of a family of VO2 curves for 12 treatment combinations of DO saturation and temperature was used to project oxygen consumption rates across the infaunal size spectrum. Plasticity in respiration strategies was evident, based on four simulated dynamic 32 d oxygen-temperature exposure scenarios and …
Aluminosilicate Dissolution And Silicate Carbonation During Geologic Co2 Sequestration, Yujia Min
Aluminosilicate Dissolution And Silicate Carbonation During Geologic Co2 Sequestration, Yujia Min
McKelvey School of Engineering Theses & Dissertations
Geologic CO2 sequestration (GCS) is considered a promising method to reduce anthropogenic CO2 emission. Assessing the supercritical CO2 (scCO2)¬–gas or liquid phase water (g, l)–mineral interactions is critical to evaluating the viability of GCS processes. This work contributes to our understanding of geochemical reactions at CO2¬–water (g, l)–mineral interfaces, by investigating the dissolution of aluminosilicates in CO2-acidified water (l). Plagioclase and biotite were chosen as model minerals in reservoir rock and caprock, respectively. To elucidate the effects of brine chemistry, first, the influences of cations in brine including Na, Ca, and K, have been investigated. In addition to the cations, …
T-Time: A Data Repository Of T Cell And Calcium Release-Activated Calcium Channel Activation Imagery, Cody Arbuckle, Milton L. Greenberg, Adrienne Bergh, Rene German, Nick Sirago, Erik J. Linstead
T-Time: A Data Repository Of T Cell And Calcium Release-Activated Calcium Channel Activation Imagery, Cody Arbuckle, Milton L. Greenberg, Adrienne Bergh, Rene German, Nick Sirago, Erik J. Linstead
Mathematics, Physics, and Computer Science Faculty Articles and Research
BACKGROUND: A fundamental understanding of live-cell dynamics is necessary in order to advance scientific techniques and personalized medicine. For this understanding to be possible, image processing techniques, probes, tracking algorithms and many other methodologies must be improved. Currently there are no large open-source datasets containing live-cell imaging to act as a standard for the community. As a result, researchers cannot evaluate their methodologies on an independent benchmark or leverage such a dataset to formulate scientific questions.
FINDINGS: Here we present T-Time, the largest free and publicly available data set of T cell phase contrast imagery designed with the …
Information Theoretic Study Of Gaussian Graphical Models And Their Applications, Ali Moharrer
Information Theoretic Study Of Gaussian Graphical Models And Their Applications, Ali Moharrer
LSU Doctoral Dissertations
In many problems we are dealing with characterizing a behavior of a complex stochastic system or its response to a set of particular inputs. Such problems span over several topics such as machine learning, complex networks, e.g., social or communication networks; biology, etc. Probabilistic graphical models (PGMs) are powerful tools that offer a compact modeling of complex systems. They are designed to capture the random behavior, i.e., the joint distribution of the system to the best possible accuracy. Our goal is to study certain algebraic and topological properties of a special class of graphical models, known as Gaussian graphs. First, …
Improving Pure-Tone Audiometry Using Probabilistic Machine Learning Classification, Xinyu Song
Improving Pure-Tone Audiometry Using Probabilistic Machine Learning Classification, Xinyu Song
McKelvey School of Engineering Theses & Dissertations
Hearing loss is a critical public health concern, affecting hundreds millions of people worldwide and dramatically impacting quality of life for affected individuals. While treatment techniques have evolved in recent years, methods for assessing hearing ability have remained relatively unchanged for decades. The standard clinical procedure is the modified Hughson-Westlake procedure, an adaptive pure-tone detection task that is typically performed manually by audiologists, costing millions of collective hours annually among healthcare professionals. In addition to the high burden of labor, the technique provides limited detail about an individual’s hearing ability, estimating only detection thresholds at a handful of pre-defined pure-tone …
Studies In Pressurized Oxy-Combustion: Process Development And Control Of Radiative Heat Transfer, Akshay Gopan
Studies In Pressurized Oxy-Combustion: Process Development And Control Of Radiative Heat Transfer, Akshay Gopan
McKelvey School of Engineering Theses & Dissertations
Fossil fuels supply over 80% of the world’s primary energy and more than two-thirds of the world’s electricity. Of this, coal alone accounts for over 41% of the electricity supplied globally. Though coal is globally well-distributed and can provide stable and reliable energy on demand, it emits a large amount of carbon dioxide—a greenhouse gas responsible for global warming. Serious concerns over the implication of the increased global temperature have prompted the investigation into low carbon energy alternatives. The idea of capturing the carbon dioxide emitted from the combustion sources is considered as one of the viable alternatives. This would …
Studies Of Magic-Size Ii-Vi Nanoclusters And Surface Exchange On Flat Colloidal Nanocrystals, Yang Zhou
Studies Of Magic-Size Ii-Vi Nanoclusters And Surface Exchange On Flat Colloidal Nanocrystals, Yang Zhou
Arts & Sciences Electronic Theses and Dissertations
This dissertation presents the isolation, characterization and reactivity of two magic size clusters, (ZnSe)34 and (CdTe)34, as well as the L-, Z- and X-type ligand exchange on the CdSe QBs or CdS QP surface.
The dissertation first reports the spectroscopically observed magic-size nanoclusters (ZnSe)34 and (CdTe)34 are isolable as amine derivatives. The nanoclusters [(ZnSe)34(n-octylamine)29±6(di-n-octylamine)5±4] and [(CdTe)34(n-octylamine)4±3(di-n-pentylamine)13±3] are fully characterized by UV-visible spectroscopy, IR spectroscopy, elemental analysis, and mass spectrometry. Amine derivatives of both (ZnSe)34 and (CdTe)34 are observed to convert to the corresponding (ZnSe)13 and (CdTe)13 derivatives, indicating that the former are kinetic products and the latter thermodynamic products, under …
Participation In Governance And Well-Being In The Yukon Flats, Jessica Charlene Black
Participation In Governance And Well-Being In The Yukon Flats, Jessica Charlene Black
Arts & Sciences Electronic Theses and Dissertations
This dissertation explains the relationship between participation in governance and well-being in the Yukon Flats. To garner a deeper understanding of this relationship, definitions of governance and well-being are sought from the participants, thus providing holistic, Indigenous definitions of these concepts. Both formal and informal governance are also explored to understand the important institutions that underpin these larger relationships. Lastly, this dissertation investigates the relationship between participation in traditional hunting, fishing, and gathering and well-being in the Yukon Flats. Qualitative methods, including semi-structured interviews, observations, and photographs are all used to document these relationships. Applied thematic analysis is used due …
Sequence Determinants Of The Individual And Collective Behaviour Of Intrinsically Disordered Proteins, Alexander S. Holehouse
Sequence Determinants Of The Individual And Collective Behaviour Of Intrinsically Disordered Proteins, Alexander S. Holehouse
Arts & Sciences Electronic Theses and Dissertations
Intrinsically disordered proteins and protein regions (IDPs) represent around thirty percent of the eukaryotic proteome. IDPs do not fold into a set three dimensional structure, but instead exist in an ensemble of inter-converting states. Despite being disordered, IDPs are decidedly not random; well-defined - albeit transient - local and long-range interactions give rise to an ensemble with distinct statistical biases over many length-scales. Among a variety of cellular roles, IDPs drive and modulate the formation of phase separated intracellular condensates, non-stoichiometric assemblies of protein and nucleic acid that serve many functions. In this work, we have explored how the amino …
In Situ Dating Of Multiple Events In Granulite-Facies Rocks Of The Larsemann Hills, Prydz Bay, East Antarctica Using Electron Microprobe Analysis Of Monazite, Steven K. Spreitzer
In Situ Dating Of Multiple Events In Granulite-Facies Rocks Of The Larsemann Hills, Prydz Bay, East Antarctica Using Electron Microprobe Analysis Of Monazite, Steven K. Spreitzer
Electronic Theses and Dissertations
The metamorphic rocks exposed along the southeast coast of Prydz Bay were affected by several metamorphic and plutonic events associated with collision in the Neoproterozoic and Cambrian. Critical units exposed in the Larsemann Hills and nearby ice-free areas include (1) basement Søstrene Orthogneiss, (2) cover sequence Brattstrand Paragneiss and (3) anatectic pegmatites intrusive into the Brattstrand Paragneiss. Zircon U-Pb data from previous studies yielded a maximum depositional age of 1023 ± 19 Ma for the Brattstrand Paragneiss, but only approximate ca. 900 Ma to ca. 1000 Ma and ca. 530 Ma ages for two metamorphic events. In order to constrain …
Numerical Methods For Nonlinear Optimal Control Problems And Their Applications In Indoor Climate Control, Runxin He
McKelvey School of Engineering Theses & Dissertations
Efficiency, comfort, and convenience are three major aspects in the design of control systems for residential Heating, Ventilation, and Air Conditioning (HVAC) units. In this dissertation, we study optimization-based algorithms for HVAC control that minimizes energy consumption while maintaining a desired temperature, or even human comfort in a room. Our algorithm uses a Computer Fluid Dynamics (CFD) model, mathematically formulated using Partial Differential Equations (PDEs), to describe the interactions between temperature, pressure, and air flow. Our model allows us to naturally formulate problems such as controlling the temperature of a small region of interest within a room, or to control …
Effects Of Regolith Properties On Uv/Vis Spectra And Implications For Lunar Remote Sensing, Ecaterina Ioana Coman
Effects Of Regolith Properties On Uv/Vis Spectra And Implications For Lunar Remote Sensing, Ecaterina Ioana Coman
Arts & Sciences Electronic Theses and Dissertations
Lunar regolith chemistry, mineralogy, various maturation factors, and grain size dominate the reflectance of the lunar surface at ultraviolet (UV) to visible (VIS) wavelengths. These regolith properties leave unique fingerprints on reflectance spectra in the form of varied spectral shapes, reflectance intensity values, and absorption bands. With the addition of returned lunar soils from the Apollo and Luna missions as ground truth, these spectral fingerprints can be used to derive maps of global lunar chemistry or mineralogy to analyze the range of basalt types on the Moon, their spatial distribution, and source regions for clues to lunar formation history and …
Physics-Inspired Replica Approaches To Computer Science Problems, Bo Sun
Physics-Inspired Replica Approaches To Computer Science Problems, Bo Sun
Arts & Sciences Electronic Theses and Dissertations
We study machine learning class classification problems and combinatorial optimization problems using physics inspired replica approaches. In the current work, we focus on the traveling salesman problem which is one of the most famous problems in the entire field of combinatorial optimization. Our approach is specifically motivated by the desire to avoid trapping in metastable local minima-a common occurrence in hard problems with multiple extrema. Our method involves (i) coupling otherwise independent simulations of a system (“replicas”) via geometrical distances as well as (ii) probabilistic inference applied to the solutions found by individual replicas. In particular, we apply our method …
Electronic And Thermal Properties Of Puckered Orthorhombic Materials, Ruixiang Fei
Electronic And Thermal Properties Of Puckered Orthorhombic Materials, Ruixiang Fei
Arts & Sciences Electronic Theses and Dissertations
Puckered orthorhombic crystals, such as black phosphorus and group IV monochalcogenides, are attracting tremendous attention because of their new exotic properties, which are of great interests for fundamental science and novel applications. Unlike those well studied layered hexagonal materials such as graphene and transition metal dichalcogenides, the puckered orthorhombic crystals possess highly asymmetrical in-plane crystal structures. Understanding the unique properties emerginge from their low symmetries is an intriguing and useful process, which gives insight into experimental observation and sheds light on manipulating their properties. In this thesis, we study and predict various properties of orthorhombic materials by using appropriate theoretical …
Topics In Qcd At Nonzero Temperature And Density, Kamal Pangeni
Topics In Qcd At Nonzero Temperature And Density, Kamal Pangeni
Arts & Sciences Electronic Theses and Dissertations
Understanding the behavior of matter at ultra-high density such as neutron stars require the knowledge of ground state properties of Quantum chromodynamics (QCD) at finite chemical potential. However, this task has turned out to be very difficult because of two main reasons: 1) QCD may still be strongly coupled at those regimes making perturbative calculations unreliable and 2) QCD at finite density suffers from the sign problem that makes the use of lattice simulation problematic and it even affects phenomenological models. In the first part of this thesis, we show that the sign problem in analytical calculations of finite density …
Weak Measurement And Quantum Smoothing Of A Superconducting Qubit, Dian Tan
Weak Measurement And Quantum Smoothing Of A Superconducting Qubit, Dian Tan
Arts & Sciences Electronic Theses and Dissertations
In quantum mechanics, the measurement outcome of an observable in a quantum system is intrinsically random, yielding a probability distribution. The state of the quantum system can be described by a density matrix (t), which depends on the information accumulated until time t, and represents our knowledge about the system. The density matrix (t) gives probabilities for the outcomes of measurements at time t. Further probing of the quantum system allows us to refine our prediction in hindsight. In this thesis, we experimentally examine a quantum smoothing theory in a superconducting qubit by introducing an auxiliary matrix E(t) which is …
Mass Spectrometry-Based Structural Proteomics: Methodology And Application Of Fast Photochemical Oxidation Of Proteins (Fpop), Ben Niu
Arts & Sciences Electronic Theses and Dissertations
The dissertation will be solely focused on using mass spectrometry to characterize protein high order structures (HOS), it emphasizes the use of hydroxyl radical footprinting (FPOP) coupled to bottom-up MS approach. A detailed background information about FPOP, and the corresponding method developments as well as applications will be covered.
The first chapter will be a comprehensive review regarding the FPOP. Following this, chapter 2, 3, and 4 will be focused on the method developments. Chapter 2 describes an isotope dilution GC-MS method to quantitate OH radicals in FPOP; chapter 3 describes the incorporation of Leu-enkephalin as reporter peptide for a …
Effects Of Nucleosome Structure On Dna Photoproduct Formation And Deamination, Kesai Wang
Effects Of Nucleosome Structure On Dna Photoproduct Formation And Deamination, Kesai Wang
Arts & Sciences Electronic Theses and Dissertations
Cyclobutane pyrimidine dimers (CPDs) are DNA photoproducts linked to skin cancer, whose mutagenicity depends in part on their frequency of formation and deamination. Nucleosomes modulate CPD formation, favoring outside facing sites, and disfavoring inward facing sites. A similar pattern of CPD formation in protein-free DNA loops suggest that DNA bending causes the modulation of photoproduct formation in nucleosomes. To systematically study the cause and effect of nucleosome structure on CPD formation and deamination, we had developed a circular permutation synthesis strategy for positioning a target sequence at different superhelix locations (SHLs) across a nucleosome in which the DNA has been …
Selective Inhibitors Of Human Mpges-1 From Structure-Based Computational Screening, Ziyuan Zhou, Yaxia Yuan, Shuo Zhou, Kai Ding, Fang Zheng, Chang-Guo Zhan
Selective Inhibitors Of Human Mpges-1 From Structure-Based Computational Screening, Ziyuan Zhou, Yaxia Yuan, Shuo Zhou, Kai Ding, Fang Zheng, Chang-Guo Zhan
Molecular Modeling and Biopharmaceutical Center Faculty Publications
Human mPGES-1 is recognized as a promising target for next generation of anti-inflammatory drugs. Although various mPGES-1 inhibitors have been reported in literature, few have entered clinical trials and none has been proven clinically useful so far. It is highly desired for developing the next generation of therapeutics for inflammation-related diseases to design and discover novel inhibitors of mPGES-1 with new scaffolds. Here, we report the identification of a series of new, potent and selective inhibitors of human mPGES-1 with diverse scaffolds through combined computational and experimental studies. The computationally modeled binding structures of these new inhibitors with mPGES-1 provide …
The Tension Between Technocratic And Social Values In Environmental Decision-Making: An'yang Stream Restoration In South Korea, Chang-Yu Hong
The Tension Between Technocratic And Social Values In Environmental Decision-Making: An'yang Stream Restoration In South Korea, Chang-Yu Hong
Dissertations and Theses
This dissertation examined the extent to which interests and values of diverse stakeholders were considered through participation-oriented decision-making. It covered the An' Yang Stream restoration case in South Korea, which has been judged a successful stream management endeavor led by public-private partnership governance.
This research utilized a mixed methods approach, combining qualitative and quantitative methods. It addressed the extent to which the collaborative and participatory decision-making processes incorporated diverse stakeholder values and visions. The relevant data on stream restoration was collected through nominal group technique (NGT), analytic hierarchy process (AHP), semi-structured interviews, observations at collaborative stakeholder meetings and workshops, and …
Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut
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 …