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| Author | : Feliciano Giustino |
| Publisher | : Oxford University Press, USA |
| Total Pages | : 303 |
| Release | : 2014 |
| Genre | : Mathematics |
| ISBN | : 0199662444 |
The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.
| Author | : David S. Sholl |
| Publisher | : John Wiley & Sons |
| Total Pages | : 252 |
| Release | : 2011-09-20 |
| Genre | : Science |
| ISBN | : 1118211049 |
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
| Author | : Sidney Yip |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 2903 |
| Release | : 2007-11-17 |
| Genre | : Science |
| ISBN | : 1402032862 |
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
| Author | : Wey Yang Teoh |
| Publisher | : John Wiley & Sons |
| Total Pages | : 768 |
| Release | : 2021-02-23 |
| Genre | : Technology & Engineering |
| ISBN | : 352781356X |
Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.
| Author | : Ellad B. Tadmor |
| Publisher | : Cambridge University Press |
| Total Pages | : 789 |
| Release | : 2011-11-24 |
| Genre | : Science |
| ISBN | : 1139500651 |
Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.
| Author | : Simone Raoux |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 430 |
| Release | : 2010-06-10 |
| Genre | : Technology & Engineering |
| ISBN | : 0387848746 |
"Phase Change Materials: Science and Applications" provides a unique introduction of this rapidly developing field. Clearly written and well-structured, this volume describes the material science of these fascinating materials from a theoretical and experimental perspective. Readers will find an in-depth description of their existing and potential applications in optical and solid state storage devices as well as reconfigurable logic applications. Researchers, graduate students and scientists with an interest in this field will find "Phase Change Materials" to be a valuable reference.
| Author | : Joseph Morin |
| Publisher | : Nova Science Publishers |
| Total Pages | : 0 |
| Release | : 2013 |
| Genre | : Density functionals |
| ISBN | : 9781624179549 |
Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications, and analysis of Density Functional Theory (DFT).
| Author | : Richard M. Martin |
| Publisher | : Cambridge University Press |
| Total Pages | : 658 |
| Release | : 2004-04-08 |
| Genre | : Science |
| ISBN | : 9780521782852 |
An important graduate textbook in condensed matter physics by highly regarded physicist.
| Author | : June Gunn Lee |
| Publisher | : CRC Press |
| Total Pages | : 376 |
| Release | : 2016-11-25 |
| Genre | : Science |
| ISBN | : 1000005232 |
This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.
| Author | : Gregory S. Patience |
| Publisher | : Elsevier |
| Total Pages | : 426 |
| Release | : 2017-09-08 |
| Genre | : Science |
| ISBN | : 0444637923 |
Experimental Methods and Instrumentation for Chemical Engineers, Second Edition, touches many aspects of engineering practice, research, and statistics. The principles of unit operations, transport phenomena, and plant design constitute the focus of chemical engineering in the latter years of the curricula. Experimental methods and instrumentation is the precursor to these subjects. This resource integrates these concepts with statistics and uncertainty analysis to define what is necessary to measure and to control, how precisely and how often.The completely updated second edition is divided into several themes related to data: metrology, notions of statistics, and design of experiments. The book then covers basic principles of sensing devices, with a brand new chapter covering force and mass, followed by pressure, temperature, flow rate, and physico-chemical properties. It continues with chapters that describe how to measure gas and liquid concentrations, how to characterize solids, and finally a new chapter on spectroscopic techniques such as UV/Vis, IR, XRD, XPS, NMR, and XAS. Throughout the book, the author integrates the concepts of uncertainty, along with a historical context and practical examples.A problem solutions manual is available from the author upon request. Includes the basics for 1st and 2nd year chemical engineers, providing a foundation for unit operations and transport phenomena Features many practical examples Offers exercises for students at the end of each chapter Includes up-to-date detailed drawings and photos of equipment
