The Augmented Spherical Wave Method

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The Augmented Spherical Wave Method

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Author : Volker Eyert
language : en
Publisher: Springer
Release Date : 2009-09-02

The Augmented Spherical Wave Method written by Volker Eyert and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-02 with Science categories.

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.

Full Potential Electronic Structure Method

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Author : John M. Wills
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-12-01

Full Potential Electronic Structure Method written by John M. Wills and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-12-01 with Science categories.

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.

The Lmto Method

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Author : Hans L. Skriver
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

The Lmto Method written by Hans L. Skriver and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

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.

Theory Of Itinerant Electron Magnetism

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Author : Jürgen Kübler
language : en
Publisher: Oxford University Press
Release Date : 2021-09-24

Theory Of Itinerant Electron Magnetism written by Jürgen Kübler and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-24 with Juvenile Nonfiction categories.

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.

Computational Materials Science

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Author : Kaoru Ohno
language : en
Publisher: Springer
Release Date : 2018-04-14

Computational Materials Science written by Kaoru Ohno and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-04-14 with Technology & Engineering categories.

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.

Condensed Matter Physics

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Author : Ajay Kumar Saxena
language : en
Publisher: I K International Pvt Ltd
Release Date : 2023-06-27

Condensed Matter Physics written by Ajay Kumar Saxena and has been published by I K International Pvt Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-06-27 with Science categories.

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.

Quantum Chemistry Of Nanotubes

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Author : Pavel N. D'yachkov
language : en
Publisher: CRC Press
Release Date : 2019-06-25

Quantum Chemistry Of Nanotubes written by Pavel N. D'yachkov and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-06-25 with Science categories.

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.

Computational Methods In Solid State Physics

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Author : V V Nemoshkalenko
language : en
Publisher: CRC Press
Release Date : 1999-02-19

Computational Methods In Solid State Physics written by V V Nemoshkalenko and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-02-19 with Science categories.

The combination of theoretical physics methods, numerical mathematics and computers has given rise to a new field of physics known as "computational physics." The purpose of this monograph is to present the various methods of computational physics, in particular the methods of band theory. The first chapter of the book provides an introduction to the field and presents the theoretical foundations of band theory. In the second and third chapters the authors describe both traditional and more modern methods of band theory and include practical recommendations for their use. Methods which are discussed include APW (augmented plane wave), Green's function method, LMTO (linear method of MT- orbitals), LKKR (linear Korringer, Kohn and Rostocker method), LAPW (linear augmented plane wave), ASW (augmented spherical waves), and LASO (linear method of augmented Slater orbitals). Great attention is paid to the practical aspects of these theories and the book is structured in such a way as to enable the reader to use any method in practice without reference to other sources.

Computational Chemistry Of Solid State Materials

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Author : Richard Dronskowski
language : en
Publisher: John Wiley & Sons
Release Date : 2008-01-08

Computational Chemistry Of Solid State Materials written by Richard Dronskowski and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-01-08 with Science categories.

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.

Electronic Structure

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Author : Richard M. Martin
language : en
Publisher: Cambridge University Press
Release Date : 2004-04-08

Electronic Structure written by Richard M. Martin and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04-08 with Science categories.

The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.