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The Augmented Spherical Wave Method
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Book Synopsis The Augmented Spherical Wave Method by : Volker Eyert
Download or read book The Augmented Spherical Wave Method written by Volker Eyert and published by Springer. This book was released on 2012-12-14 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Augmented Spherical Wave (ASW) method is one of the most powerful approaches to handle the requirements of finite basis sets in DFT calculations. It is particularly suited for the calculation of the electronic, magnetic, and optical properties of solid-state materials. Recent developments allow application, in addition, to the elastic properties and phonon spectra. Due to the localized nature of the ASW basis set these properties can be easily interpreted in terms of atomic-like orbitals. The book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular. This new edition has been thoroughly revised and extended. In particular, a chapter on the new, both very efficient and accurate spherical-wave based full potential ASW method has been added.
Book Synopsis The Augmented Spherical Wave Method by : Volker Eyert
Download or read book The Augmented Spherical Wave Method written by Volker Eyert and published by Springer. This book was released on 2007-06-26 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Augmented Spherical Wave (ASW) method is one of the powerful approaches to handle the requirement of finite basis sets in DFT calculations. It is particularly suited for the calculation of elastic properties and phonon spectra of solid-state materials. This book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.
Book Synopsis The Augmented Spherical Wave Method by : Volker Eyert
Download or read book The Augmented Spherical Wave Method written by Volker Eyert and published by Springer. This book was released on 2007-08-24 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Augmented Spherical Wave (ASW) method is one of the powerful approaches to handle the requirement of finite basis sets in DFT calculations. It is particularly suited for the calculation of elastic properties and phonon spectra of solid-state materials. This book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.
Book Synopsis Fock Exchange in the Augmented Spherical Waves Method and the Optical Band Gap by : Erika Bott
Download or read book Fock Exchange in the Augmented Spherical Waves Method and the Optical Band Gap written by Erika Bott and published by . This book was released on 1999 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theory of Itinerant Electron Magnetism by : Jürgen Kübler
Download or read book Theory of Itinerant Electron Magnetism written by Jürgen Kübler and published by Oxford University Press. This book was released on 2021 with total page 541 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, in the broadest sense, is an application of quantum mechanics and statistical mechanics to the field of magnetism. Under certain well described conditions, an immensely large number of electrons moving in the solid will collectively produce permanent magnetism. Permanent magnets are of fundamental interest, and magnetic materials are of great practical importance as they provide a large field of technological applications. The physical details describing the many electron problem of magnetism are presented in this book on the basis of the density functional approximation. The emphasis is on realistic magnets, for which the equations describing properties of the many electron problem can only be solved by using computers. The significant recent and continuing improvements are, to a very large extent, responsible for the progress in this field. Along with an introduction to the density functional theory, the book describes representative computational methods and detailed formulas for physical properties of magnets which include among other things the computation of magnetic ordering temperatures, the giant magneto-resistance, magneto-optical effects, weak ferromagnetism, the anomalous Hall and Nernst effects, and novel quasiparticles, such as Weyl fermions and magnetic skyrmions.
Book Synopsis Computational Materials Science by : Kaoru Ohno
Download or read book Computational Materials Science written by Kaoru Ohno and published by Springer. This book was released on 2018-04-14 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.
Book Synopsis Supermagnets, Hard Magnetic Materials by : G.J Long
Download or read book Supermagnets, Hard Magnetic Materials written by G.J Long and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 840 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book you are now holding represents the final step in a long process for the editors and organizers of the Advanced Study Institute on hard magnetic materials. The editors interest in hard magnetic materials began in 1985 with an attempt to better understand the moments associated with the different iron sites in Nd Fe B. These 14 moments can be obtained from neutron diffraction studies, but we qUickly realized that iron-57 Mossbauer spectroscopy should lead to a better determination of these moments. However, it was also realized that the complex Mossbauer spectra obtained for these hard magnetic materials could not be easily understood without a broad knowledge of their various structural, electronic, and magnetic properties. Hence it seemed useful to the editors to bring together scientists and engineers to discuss, in a tutorial setting, the various properties of these and future hard magnetic materials. We believe the inclusion of engineers as well as scientists in these discussions was essential because the design of new magnetic materials depends very much upon the mode in which they are used in practical devices.
Book Synopsis Quantum Chemistry of Nanotubes by : Pavel N. D'yachkov
Download or read book Quantum Chemistry of Nanotubes written by Pavel N. D'yachkov and published by CRC Press. This book was released on 2019-06-25 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a detailed and up-to-date overview of the linearized augmented cylindrical wave (LACW) technique for nanotubes and nanowires. The author presents the mathematical foundations together with numerous applications. Method for calculating the electronic structure of point impurities, which is based on a combination of the LACW and Green’s functions techniques, is presented. The book clearly demonstrates how the relativistic effects can be incorporated into LACW approach and how the spin-orbit coupling effects change the tubules band structure. Extensive illustrations of application to the inorganic nanotubes and nanowires make the book essential reading in this field above all.
Book Synopsis Condensed Matter Physics by : Ajay Kumar Saxena
Download or read book Condensed Matter Physics written by Ajay Kumar Saxena and published by I K International Pvt Ltd. This book was released on 2023-06-27 with total page 2307 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book Condensed Matter Physics Strives to provide essential physics of the soft condensed matter and included many recent topics.The book has been divided into nineteen chapters. The book will be an important reading for the undergraduate, graduate students and researchers.
Book Synopsis Computational Chemistry by : Philippe G. Ciarlet
Download or read book Computational Chemistry written by Philippe G. Ciarlet and published by Gulf Professional Publishing. This book was released on 1990 with total page 928 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.
Book Synopsis Chemical Modelling by : Alan Hinchliffe
Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2008-11-19 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Volume 5 covers literature published from June 2005 to May 2007.
Book Synopsis The LMTO Method by : Hans L. Skriver
Download or read book The LMTO Method written by Hans L. Skriver and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The simplifications of band-structure calculations which are now referred to as linear methods were introduced by Ole K. Andersen almost ten years ago. Since then these ideas have been taken up by several workers in the field and translated into computer programmes that generate the band structure of almost any material. As a result, running times on computers have been cut by orders of magnitude. One of the strong motivations behind the original proposal was a desire to give the conventional methods' a physically meaningful content which could be understood even by the non-specialist. Unfortunately, this aspect of lin ear methods seems to have been less well appreciated, and most workers are content to use the latter as efficient computational schemes. The present book is intended to give a reasonably complete description of one particular linear method, the Linear Muffin-Tin Orbital (LMTO) method, without losing sight of the physical content of the technique. It is also meant as a guide to the non-specialist who wants to perform band-structure calculations of his own, for example, to interpret experimental results. For this purpose the book contains a set of computer programmes which allow the user to perform full-scale self-consistent band-structure calculations by means of the LMTO method. In addition, it contains a listing of self-con sistent potential parameters which, for instance, may be used to generate the energy bands of metallic elements.
Book Synopsis Defects and Impurities in Silicon Materials by : Yutaka Yoshida
Download or read book Defects and Impurities in Silicon Materials written by Yutaka Yoshida and published by Springer. This book was released on 2016-03-30 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book emphasizes the importance of the fascinating atomistic insights into the defects and the impurities as well as the dynamic behaviors in silicon materials, which have become more directly accessible over the past 20 years. Such progress has been made possible by newly developed experimental methods, first principle theories, and computer simulation techniques. The book is aimed at young researchers, scientists, and technicians in related industries. The main purposes are to provide readers with 1) the basic physics behind defects in silicon materials, 2) the atomistic modeling as well as the characterization techniques related to defects and impurities in silicon materials, and 3) an overview of the wide range of the research fields involved.
Book Synopsis Electric Refractory Materials by : Yukinobu Kumashiro
Download or read book Electric Refractory Materials written by Yukinobu Kumashiro and published by CRC Press. This book was released on 2000-08-24 with total page 769 pages. Available in PDF, EPUB and Kindle. Book excerpt: An exploration of electric refractory materials, this book covers developments of blue light-emitting diodes using GaN-based nitrides for laser and high-temperature and -frequency devices. "Electric Refractory Materials" introduces growth and evaluation standards of films and bulk crystals, with consideration of band structure, surface electronic structure, and lattice vibrations. It also covers heat capacity and thermal conductivity, irradiation properties, and selective surfaces. Focusing on diamond material, the book examines its synthesis and characterization as well as its electrical, optical, and conductive properties. The book also discusses the use of silicon carbide, boron compounds, and other material used in electronic and light-emitting devices.
Book Synopsis High Pressure Physics by : Surinder M. Sharma
Download or read book High Pressure Physics written by Surinder M. Sharma and published by Springer Nature. This book was released on with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Interatomic Bonding in Solids by : Valim Levitin
Download or read book Interatomic Bonding in Solids written by Valim Levitin and published by John Wiley & Sons. This book was released on 2014-02-17 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: The connection between the quantum behavior of the structure elements of a substance and the parameters that determine the macroscopic behavior of materials has a major influence on the properties exhibited by different solids. Although quantum engineering and theory should complement each other, this is not always the case. This book aims to demonstrate how the properties of materials can be derived and predicted from the features of their structural elements, generally electrons. In a sense, electronic structure forms the glue holding solids together and it is central to determining structural, mechanical, chemical, electrical, magnetic, and vibrational properties. The main part of the book is devoted to an overview of the fundamentals of density functional theory and its applications to computational solid-state physics and chemistry. The author shows the technique for construction of models and the computer simulation methods in detail. He considers fundamentals of physical and chemical interatomic bonding in solids and analyzes the predicted theoretical outcome in comparison with experimental data. He applies first-principle simulation methods to predict the properties of transition metals, semiconductors, oxides, solid solutions, and molecular and ionic crystals. Uniquely, he presents novel theories of creep and fatigue that help to anticipate, and prevent, possibly fatal material failures. As a result, readers gain the knowledge and tools to simulate material properties and design materials with desired characteristics. Due to the interdisciplinary nature of the book, it is suitable for a variety of markets from students to engineers and researchers.
Book Synopsis Computational Chemistry of Solid State Materials by : Richard Dronskowski
Download or read book Computational Chemistry of Solid State Materials written by Richard Dronskowski and published by John Wiley & Sons. This book was released on 2008-01-08 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.
