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Articles 3271 - 3300 of 8614
Full-Text Articles in Entire DC Network
Gender Differences In The Consistency Of Middle School Students’ Interest In Engineering And Science Careers, Marsha Ing, Pamela R. Aschbacher, Sherry M. Tsai
Gender Differences In The Consistency Of Middle School Students’ Interest In Engineering And Science Careers, Marsha Ing, Pamela R. Aschbacher, Sherry M. Tsai
Journal of Pre-College Engineering Education Research (J-PEER)
This longitudinal study analyzes survey responses in seventh, eighth, and ninth grade from diverse public school students (n = 482) to explore gender differences in engineering and science career preferences. Females were far more likely to express interest in a science career (31%) than an engineering career (13%), while the reverse was true for males (58% in engineering, 39% in science). After controlling for student and school demographic characteristics, females were as consistent as males in their science career interests during the three years of the study but less consistent in their engineering career interests. Knowing an engineer significantly …
Synthesizing An Agent-Based Heterogeneous Population Model For Epidemic Surveillance, Madiha Sahar, Nadra Guizani, S Besalamah, M.N. Ayyaz, M. Ahmad, T. Mustafa, Arif Ghafoor
Synthesizing An Agent-Based Heterogeneous Population Model For Epidemic Surveillance, Madiha Sahar, Nadra Guizani, S Besalamah, M.N. Ayyaz, M. Ahmad, T. Mustafa, Arif Ghafoor
Department of Electrical and Computer Engineering Technical Reports
In this paper we propose a probabilistic approach to synthesize an agent-based heterogeneous population interaction model to study the spatio-temporal dynamics of an air-born epidemic, such as influenza, in a metropolitan area. The methodology is generic in nature and can generate a baseline population for cities for which detailed population summary tables are not available. The joint probabilities of population demographics are estimated using the International Public Use Microsimulation Data (IPUMS) sample data set. Agents, are assigned various activities based on several characteristics. The agent-based model for the city of Lahore, Pakistan is synthesized and a rule based disease spread …
Weighted Chebyshev Distance Algorithms For Hyperspectral Target Detection And Classification Applications, S. Demirci, I. Erer, Okan Ersoy
Weighted Chebyshev Distance Algorithms For Hyperspectral Target Detection And Classification Applications, S. Demirci, I. Erer, Okan Ersoy
Department of Electrical and Computer Engineering Technical Reports
In this study, an efficient spectral similarity method referred to as Weighted Chebyshev Distance (WCD) is introduced for supervised classification of hyperspectral imagery (HSI) and target detection applications. The WCD is based on a simple spectral similarity based decision rule using limited amount of reference data. The estimation of upper and lower spectral boundaries of spectral signatures for all classes across spectral bands is referred to as a vector tunnel (VT). To obtain the reference information, the training signatures are provided randomly from existing data for a known class. After determination of the parameters of the WCD algorithm with the …
Library Publishing Directory 2015, Library Publishing Coalition
Library Publishing Directory 2015, Library Publishing Coalition
Library Publishing Directory
No abstract provided.
Comminution Of Solids Due To Kinetic Energy Of High-Rate Shearing: Impact, Shock, And Shale Fracturing, Zdenek P Bazant, Yewang Su, Marco Salviato, Ferhun Caner
Comminution Of Solids Due To Kinetic Energy Of High-Rate Shearing: Impact, Shock, And Shale Fracturing, Zdenek P Bazant, Yewang Su, Marco Salviato, Ferhun Caner
Society of Engineering Science 51st Annual Technical Meeting Archive
Keynote: Fragmentation, crushing, and pulverization of solids, briefly called comminution, has long been a problem of interest for mining, tunneling, explosions, meteorite impact, missile impact and penetration, groundshock, defence against terrorist attack, and various kinds of industrial processes. Particularly intriguing is the idea that shock waves generated in the borehole by electrohydraulic pulsed arc could comminute gas shale so as to achieve a sufficient increase of permeability, which might allow reducing the discharge of contaminated water needed for hydraulic fracturing. Although many semi-empirical models for impact analysis abound in the literature, and whereas the fragmentation in the so-called “Mescall” zones …
Multiphase Elastic Homogenization, And The Mechanics Of Tendon-To-Bone Attachment, Guy Genin, F. Salimeh Saadat, Stavros Thomopoulos, Victor Birman
Multiphase Elastic Homogenization, And The Mechanics Of Tendon-To-Bone Attachment, Guy Genin, F. Salimeh Saadat, Stavros Thomopoulos, Victor Birman
Society of Engineering Science 51st Annual Technical Meeting Archive
Estimates of the effective stiffness of a composite containing multiple types of inclusions are needed for the design and study of functionally graded systems in engineering and biologic materials. One important stiffening mechanism in biologic systems is the accumulation of a high volume fraction of mineral inclusions within and upon collagen fibers. Modeling of this mechanism is critical for understanding how stresses are transmitted from tendon to bone and for designing improvements to surgical procedures for reattaching tendon to bone. The latter is a critical need because failure rates following surgical reattachment are as high as 94% in some populations. …
On Assessing Accuracy Of Numerical Solutions Of Porous Media Models, Mohammad Shabouei
On Assessing Accuracy Of Numerical Solutions Of Porous Media Models, Mohammad Shabouei
Society of Engineering Science 51st Annual Technical Meeting Archive
Error estimation techniques [1, 2] are widely used as the solution verification in the numerical simulations. One can employ either a posteriori error estimation based on known quantities in the solution or a priori error estimation by controlling the error parameters in unknown quantities. This study proposes a posteriori criteria for finite element approximation of the problems in flow through porous media. We introduce a technique to verify the numerical solution of Darcy and Darcy–Brinkman models and their modifications. We show that for given boundary conditions of all kinematically admissible vector fields, the Darcy and the Darcy–Brinkman velocities have minimum …
Stability Of Active Muscle Tissue, Luis Dorfmann, Chris Paetsch
Stability Of Active Muscle Tissue, Luis Dorfmann, Chris Paetsch
Society of Engineering Science 51st Annual Technical Meeting Archive
In this discussion, the notion of material stability is examined in the context of active muscle tissue modeling, where the nonlinear constitutive law is dependent on both the physiologically-driven muscle contraction and the finite mechanical deformation. First, the governing equations and constitutive laws for a general active-elastic material are linearized about a homogeneous underlying configuration. In order to obtain mathematical restrictions analogous to those found in elastic materials, stability conditions are derived based on the propagation of homogeneous plane waves with real wave speeds, and the generalized acoustic tensor is obtained. Focusing on 2D motions, and considering a simplified, decoupled …
Transforming Small Localized Loading Into Large Rotational Motion In Soft Anisotropically-Structured Materials, Stephan Rudykh, Mary Boyce
Transforming Small Localized Loading Into Large Rotational Motion In Soft Anisotropically-Structured Materials, Stephan Rudykh, Mary Boyce
Society of Engineering Science 51st Annual Technical Meeting Archive
Actuation of rotational motion in machines and robotics is generally achieved through highly engineered mechanical or electromechanical devices. As the field of soft robotics develops, there is an emerging and expanding need for novel actuation mechanisms. Here, we show the ability to transform small localized loading into large rotational motion via the design of soft anisotropically structured composite materials. The transformation mechanism governing the rotational actuation capitalizes on the underlying coupling of shear and normal modes of stress and strain in anisotropic materials together with the ability of the soft material to locally undergo large deformation [1, 2]. The transformation …
An Eulerian Framework For Modeling And Simulating The Nonlinear Dynamics Of Soft Hyperelastic Materials, Robert Lowe
An Eulerian Framework For Modeling And Simulating The Nonlinear Dynamics Of Soft Hyperelastic Materials, Robert Lowe
Society of Engineering Science 51st Annual Technical Meeting Archive
In this discussion, we present a novel framework for modeling and simulating the nonlinear elastodynamics of soft hyperelastic materials such as rubbers, elastomers, and biological tissues. The proposed framework differs fundamentally from the standard paradigm in computational mechanics in concept, structure, and methodology. A key feature of our approach is the use of a fixed mesh in tandem with a novel shock-capturing scheme from computational fluid dynamics designed specifically for first-order hyperbolic systems. Our use of a fixed mesh demands an Eulerian formulation of the mathematical model. The mathematical model we employ bridges the Eulerian conservation laws of mass, linear …
Application Of Finite Element Modeling And Viscoelasticity Theory In Characterization And Prediction Of Dielectric Relaxation Process In Polymer Nanodielectrics, He Zhao, Yang Li, Xiaolin Li, L. Catherine Brinson, Yanhui Huang, Timothy M. Krentz, Ke Wu, Curt Breneman, Linda Schadler
Application Of Finite Element Modeling And Viscoelasticity Theory In Characterization And Prediction Of Dielectric Relaxation Process In Polymer Nanodielectrics, He Zhao, Yang Li, Xiaolin Li, L. Catherine Brinson, Yanhui Huang, Timothy M. Krentz, Ke Wu, Curt Breneman, Linda Schadler
Society of Engineering Science 51st Annual Technical Meeting Archive
Nanodielectrics, typically defined as polymer composites with nanosized ceramic fillers, have demonstrated significant improvements in electrical endurance, breakdown strength and dielectric constant relative to their constituent materials, which leads to enhanced energy storage capabilities. The key role played by the large interfacial area surrounding nanofillers proves to be essential to the enhancement, yet quantitative models to predict the altered dielectric properties in the interfacial area are rarely seen. In this presentation, we apply a finite element modeling approach, originally developed for viscoelasticity analysis, to predict the frequency and temperature dependence of dielectric permittivity spectra in polymer nanodielectrics containing functionalized silica …
Predicting The Degradation Rate As A Function Of Drug Load In Solid-State Drug Products, Steven Baertschi, Allison Dill, David Sperry, Timothy Kramer
Predicting The Degradation Rate As A Function Of Drug Load In Solid-State Drug Products, Steven Baertschi, Allison Dill, David Sperry, Timothy Kramer
Society of Engineering Science 51st Annual Technical Meeting Archive
A model for predicting the rate of degradation as a function of drug load was recently developed (J. Pharm. Sci., 101(11), 2012, 4170‑4177). In this case study, we explore both the mathematical model as well as the conceptual construct from which the model was developed. We applied the model to a formulated product of varying drug loads. Our results not only confirm the validity of the mathematical model, but also call into question the proposed conceptual construct. We will discuss the generality of the model and how the use of this model can speed development of lower dose drug formulations …
Modeling Structure Property Relationships Using Finite Elements And High Energy X-Rays, Matthew Miller
Modeling Structure Property Relationships Using Finite Elements And High Energy X-Rays, Matthew Miller
Society of Engineering Science 51st Annual Technical Meeting Archive
Mechanical design with structural materials has been well-served by traditional methods for linking microstructure to mechanical properties using image-based data and mechanical testing. Modern “micrographs” might include three-dimensional microstructural models with spatially resolved orientation and/or chemical composition. Regardless of the level of detail, however, image-based data contain no information regarding the mechanical response of the aggregate. Often the connections between the microstructure and resulting mechanical properties are derived by intuition and inference. This highly empirical process is one of the reasons that materials design and selection are such time and resource-intensive process. The creation of mathematical models of the microstructure …
Linear And Nonlinear Thermo-Electro-Magneto Elasticity, Robert Lowe
Linear And Nonlinear Thermo-Electro-Magneto Elasticity, Robert Lowe
Society of Engineering Science 51st Annual Technical Meeting Archive
Multiferroic magneto-electric polymer composites are an emerging class of smart materials that exhibit strong magneto-electric coupling, making them promising candidates for a wide variety of multifunctional applications. To enable the characterization, design, and optimization of novel smart composites like these, the associated mathematical models must have the breadth to account for complex coupled physics, e.g., three-dimensional thermo-electro-magneto-elastic (TEME) behavior, finite deformations (i.e., geometric nonlinearities), and nonlinear constitutive response (i.e., material nonlinearities). In this discussion, we present a Lagrangian (reference configuration) approach to modeling TEME behavior in the finite-deformation regime. We illustrate the development of the fundamental laws of large-deformation TEME, …
Constitutive Modeling And Characterization Of Nanocomposite Hydrogel For Blast Resistant Materials, Muhammed Imam, Trisha Sain
Constitutive Modeling And Characterization Of Nanocomposite Hydrogel For Blast Resistant Materials, Muhammed Imam, Trisha Sain
Society of Engineering Science 51st Annual Technical Meeting Archive
In the recent trend of advanced material research, manufacturing novel materials with improved properties and multifunctionality is an important focus across disciplines. As a material, hydrogel finds several applications in the area of biomedical engineering. They are used widely in tissue regeneration, scaffolding, drug delivery, etc. However, using hydrogels for mechanical load bearing application is still limited because of its poor stiffness and low toughness. Like other polymers hydrogels have viscoelasticity which indicates it has potentials to be used as an energy absorbing material. Researchers have already been working on producing tough hydrogels by manufacturing double network hydrogels and nanocomposite …
Strain Localization In Unsaturated Soils With Large Deformation, Xiaoyu Song, Ronaldo Borja
Strain Localization In Unsaturated Soils With Large Deformation, Xiaoyu Song, Ronaldo Borja
Society of Engineering Science 51st Annual Technical Meeting Archive
Strain localization is a ubiquitous feature of granular materials undergoing nonhomogeneous deformation. In -unsaturated porous media, how the localized deformation band is formed depends crucially on the degree of -saturation, because fluid in the pores of a solid imposes a volume constraint on the deformation of the solid. When fluid flow is involved, the inception of the localized deformation band also depends on the heterogeneity of a material, which is quantified in terms of the spatial variation of density, the degree of saturation, and matric suction. We present a mathematical framework for coupled solid-deformation/fluid-diffusion in unsaturated porous media that takes …
Augmented Finite Element Method For Progressive Damage In Complex Heterogeneous Materials, Qingda Yang, Mehdi Naeri
Augmented Finite Element Method For Progressive Damage In Complex Heterogeneous Materials, Qingda Yang, Mehdi Naeri
Society of Engineering Science 51st Annual Technical Meeting Archive
High-fidelity simulations of damage evolution are approaching realization for a number of material systems, thanks to significant advances in modeling methods and experimental imaging. Nevertheless, significant challenges remain, many of which relate to the difficulty of developing practicable formulations for dealing with materials containing complex material heterogeneity and reinforcement architectures. Heterogeneity poses special problems with the accurate prediction of local stress and strain fields, which can vary strongly with local material features; and with predicting cracks and localized damage bands, which can appear during damage evolution not only on the material boundaries, but also on other surfaces that cannot be …
Fracture Simulation Of Co-Continuous Composite Materials Under Static Loading, Fraaz Tahir, Yongming Liu, Lifeng Wang
Fracture Simulation Of Co-Continuous Composite Materials Under Static Loading, Fraaz Tahir, Yongming Liu, Lifeng Wang
Society of Engineering Science 51st Annual Technical Meeting Archive
Co-continuous composites consist of two materials with very different properties that can be fine-tuned to give high strength, stiffness, energy dissipation, impact resistance, and toughness. The geometry of these composites can be developed using triply periodic minimal surfaces, which can be described mathematically by level-set functions [1]. This geometry allows each of the two interleaved materials to form a lattice, which can repeat itself continuously in three-dimensional (3D) space. This highly structured geometry makes co-continuous materials suitable for 3D printing. Tailoring such composite materials to give high fracture toughness and energy dissipation can make them useful for extreme condition applications …
Stochastic Virtual Tests For Fiber Composites, Brian Cox, H. A. Bale, B. C. Do M. Blacklock, R. O. Ritchie T. Fast, Q. D. Yang M. Rossol, D. B. Marshall F. Zok
Stochastic Virtual Tests For Fiber Composites, Brian Cox, H. A. Bale, B. C. Do M. Blacklock, R. O. Ritchie T. Fast, Q. D. Yang M. Rossol, D. B. Marshall F. Zok
Society of Engineering Science 51st Annual Technical Meeting Archive
We will describe a Virtual Test system for continuous fiber composites. The virtual test draws from a new wave of advanced experiments and theory that address physical, mathematical, and engineering aspects of material definition and failure prediction. The methods go far beyond currently standard tests and conventional FEM analysis to challenge our conception of what can constitute a practicable engineering approach. Emphasis will be given to high temperature ceramic matrix composites with textile reinforcement, which have been the subject material of the National Hypersonic Science Center, Materials and Structures, a joint AFOSR/NASA program. However, thematic topics also address generic fiber …
Continuum Mechanics Beyond The Second Law Of Thermodynamics, Martin Ostoja-Starzewski
Continuum Mechanics Beyond The Second Law Of Thermodynamics, Martin Ostoja-Starzewski
Society of Engineering Science 51st Annual Technical Meeting Archive
The entire field of continuum mechanics has been developed subject to the second law of thermodynamics, requiring a non-negative rate of irreversible entropy production. Given the results in physics over the past two decades, this law is a restriction to macroscales because on very small scales and for very short times, the entropy production rate may become negative. This has been demonstrated by experiments, theory, and simulations. For example, the time-averaged shear stress for a system undergoing Couette flow has fluctuations ranging into the negative values. These results suggest that an extension of continuum mechanics should be made, wherein the …
Anterior Cruciate Ligament Biomechanics: Characterization And Computational Modeling Within A Full Knee Model, Kaitlyn Mallett, Ellen Arruda
Anterior Cruciate Ligament Biomechanics: Characterization And Computational Modeling Within A Full Knee Model, Kaitlyn Mallett, Ellen Arruda
Society of Engineering Science 51st Annual Technical Meeting Archive
Anterior cruciate ligament (ACL) replacements are among the most common knee ligament invasive procedures. Over 60% of sports-related surgeries in high school students are knee-related [1]. Many patients who have undergone ACL replacement surgeries have experienced long-term detrimental effects, including ruptures of the replacement tissue and the development of early onset osteoarthritis [2]. It is estimated that the combination of ACL and meniscal injuries can lead to the development of osteoarthritis in up to 48% of patients with replacements [3]. These complications pose a major challenge to health care professionals, and there is a pressing need to understand the mechanics …
Knee Loading For Abnormal Gait, J. Hutchison, D. Madsen, T. L. Norman, J. D. -Blaha
Knee Loading For Abnormal Gait, J. Hutchison, D. Madsen, T. L. Norman, J. D. -Blaha
Society of Engineering Science 51st Annual Technical Meeting Archive
The purpose of the study was to develop a mathematical model for determining knee loads for abnormal gait. Abnormal gait was defined as a person with varus, i.e. “bowleggedness”, or a person who had an external rotation of the femur (or the inability to internally rotate the femur) which caused an indirect varus in the forward positions of gait. Conditions such as these have been observed clinically to result in increased wear on the medial condyle of total knee replacements. This problem was approached by imposing static equilibrium on the femur. This allowed the loads at the knee to be …
Methods To Determine The Volume Of Infrapatellar Fat Pad As An Indicator Of Anterior Cruciate Ligament Tear, Bharadwaj Cheruvu, Tarun Goswami, James Tsatalis, Richard Laughlin
Methods To Determine The Volume Of Infrapatellar Fat Pad As An Indicator Of Anterior Cruciate Ligament Tear, Bharadwaj Cheruvu, Tarun Goswami, James Tsatalis, Richard Laughlin
Society of Engineering Science 51st Annual Technical Meeting Archive
Introduction: Anterior knee pain is a common problem which affects adolescents and young adults. The most common mechanism for anterior knee pain arises from combination of compression and shear forces across the patellofemoral joint. The structures that commonly cause anterior knee pain include medial and lateral retinaculum, the patellar subchondral bone, the anterior synovium, joint capsule, patellar tendon, and infrapatellar fat pad. It is important to develop methods to measure volume of infrapatellar fat pad without invasive means. The volume of the fat pad was determined based on 3D image reconstruction using Mimics (a software developed by Materialise), by ellipsoidal …
Mechanics Of Bioinspired Flexible Composites: Experiments, -Simulations, And Analytical Solutions, Stephan Rudykh, Mary Boyce
Mechanics Of Bioinspired Flexible Composites: Experiments, -Simulations, And Analytical Solutions, Stephan Rudykh, Mary Boyce
Society of Engineering Science 51st Annual Technical Meeting Archive
Motivated by designing bioinspired flexible armor, we study deformable layered materials reminiscent of the structures present on teleost fish species (e.g., zebrafish Danio rerio and Arapaima gigas) [1]. These materials comprise soft matrix and stiff layers. The overlapping stiff scales are embedded in a soft tissue such that the composite material can provide protection while also undergoing large deformations when subjected to a penetrating loading (such as a bullet, knife, or a powerful animal bite). Moreover, the layered materials hold a great potential for a large variety of applications including noise reduction [2] and actuation [3]. Here, we analyze the …
Time Varying Cell Forces – A New Paradigm In Cellular Mechanotransduction, M Taher Saif, Samantha Knoll
Time Varying Cell Forces – A New Paradigm In Cellular Mechanotransduction, M Taher Saif, Samantha Knoll
Society of Engineering Science 51st Annual Technical Meeting Archive
It is well known that cells generate forces on 2D substrates. These forces increase with time till they reach a steady value. The magnitude of the steady force depends on the stiffness of the substrates. This force is beieved to serve as a cue for the cell resulting in a wide variety of cell functions. Here we show, using fibroblasts and high-speed, high-resolution florescent microscopy, that cell forces are dynamic at any state of the cell. Cells generate time varying contractile forces all around the periphery at discrete adhesion points. The forces typically increase with time, drop suddenly over a …
Growth Mechanics In Degradable Hydrogel Scaffolds, Franck Vernerey
Growth Mechanics In Degradable Hydrogel Scaffolds, Franck Vernerey
Society of Engineering Science 51st Annual Technical Meeting Archive
Despite tremendous advances in the field of tissue engineering, a number of obstacles are still hindering its successful translation to the clinic. One of these challenges has been to design cell-laden scaffolds that can provide an appropriate environment for cells to successfully synthesize new tissue while providing a mechanical support that can resist physiological loads at the early stage of in situ implementation. A solution to this problem has been to balance tissue growth and scaffold degradation by creating new hydrogel systems that possess both hydrolytic and enzymatic degradation behaviors. Very little is known, however, about the complex behavior of …
Computational Modeling Of Biomechanics: Biological Growth And Morphogenesis, Jiaoyan Li, Lijie Zhang, James Lee
Computational Modeling Of Biomechanics: Biological Growth And Morphogenesis, Jiaoyan Li, Lijie Zhang, James Lee
Society of Engineering Science 51st Annual Technical Meeting Archive
Unlike common engineering materials, living matter can autonomously respond to environmental changes to become stronger, weaker, larger, or smaller within months, weeks, days, or even seconds as a result of a continuous microstructural renewal and adaption. The importance of mechanics in developmental biology is well established, where biomechanical forces and constraints are the bridge that connects genetic and molecular-level events to tissue-level deformations that shape the developing embryo. Moreover, feedback from the mechanical environment affects gene expression and differentiation. Therefore, mechanical forces and constraints are not only a proximal cause of biological growth and morphogenesis, but also play a regulatory …
Generalized Finite Element Method For Bridging Fine-Scale Heterogeneity To The Structural Scale, Julia Plews, C. Armando Duarte
Generalized Finite Element Method For Bridging Fine-Scale Heterogeneity To The Structural Scale, Julia Plews, C. Armando Duarte
Society of Engineering Science 51st Annual Technical Meeting Archive
Phenomena spanning multiple spatial scales and encompassing multiple physics disciplines of interest are prevalent in many modern engineering applications; structural or global failure is often caused by the onset of very local damage like cracks or shear bands. In the case of heterogeneous materials, damage evolution is governed by microstructural details that can be several orders of magnitude smaller than structural dimensions. The mathematical homogenization theory has been used extensively as a tool for analyzing multiscale response of heterogeneous materials. Available multiscale or homogenization-based schemes achieve coupling between scales of interest by the numerical solution of a macroscale boundary value …
Optimal Charge/Discharge Profiles Of Mechanically Constrained Lithium-Ion Batteries, Bharatkumar Suthar, Venkat Subramanian
Optimal Charge/Discharge Profiles Of Mechanically Constrained Lithium-Ion Batteries, Bharatkumar Suthar, Venkat Subramanian
Society of Engineering Science 51st Annual Technical Meeting Archive
The cost and safety related issues of lithium-ion batteries require proactive charge and discharge profiles that can efficiently utilize the battery. Detailed electrochemical engineering based models that incorporate all of the key physics affecting the internal states of a lithium-ion battery are modeled using a system of coupled nonlinear partial differential equations. Careful choice of numerical discretization schemes and mathematical reformulation approaches can reduce the computational cost of these models to implement them in control relevant applications. The progress made in understanding the capacity fade mechanisms has paved the way for inclusion of that knowledge in deriving optimal charging/discharging profiles. …
A Tensor-Product Approach For Large Scale Electronic Structure Calculations Using Kohn–Sham Density Functional Theory, Phani Motamarri, Vikram Gavini, Thomas Blesgen
A Tensor-Product Approach For Large Scale Electronic Structure Calculations Using Kohn–Sham Density Functional Theory, Phani Motamarri, Vikram Gavini, Thomas Blesgen
Society of Engineering Science 51st Annual Technical Meeting Archive
Quantum-mechanical calculations based on Kohn–Sham density functional theory (DFT) played a significant role in accurately predicting various aspects of materials behavior over the past decade. The Kohn–Sham approach to DFT reduces the many-body Schrodinger (eigen value) problem of interacting electrons into an equivalent problem of noninteracting electrons in an effective mean field that is governed by electron-density. Despite the reduced computational complexity of Kohn–Sham DFT, large-scale DFT calculations are still computationally very demanding with the resulting computational complexity scaling cubically with number of atoms in a given materials system. Numerical algorithms with reduced scaling behavior which are robust, computationally efficient …