The Augmented Spherical Wave Method

The Augmented Spherical Wave Method
Author: Volker Eyert
Publisher: Springer
Total Pages: 324
Release: 2007-06-26
Genre: Science
ISBN: 3540710078

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.

The Augmented Spherical Wave Method

The Augmented Spherical Wave Method
Author: Volker Eyert
Publisher: Springer
Total Pages: 320
Release: 2009-09-02
Genre: Science
ISBN: 9783540835646

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.

Theory of Itinerant Electron Magnetism

Theory of Itinerant Electron Magnetism
Author: Jürgen Kübler
Publisher: Oxford University Press
Total Pages: 541
Release: 2021
Genre: Science
ISBN: 019289563X

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

Computational Materials Science
Author: Kaoru Ohno
Publisher: Springer
Total Pages: 433
Release: 2018-04-14
Genre: Technology & Engineering
ISBN: 3662565420

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.

Supermagnets, Hard Magnetic Materials

Supermagnets, Hard Magnetic Materials
Author: G.J Long
Publisher: Springer Science & Business Media
Total Pages: 840
Release: 2012-12-06
Genre: Science
ISBN: 9401133247

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.

Quantum Chemistry of Nanotubes

Quantum Chemistry of Nanotubes
Author: Pavel N. D'yachkov
Publisher: CRC Press
Total Pages: 212
Release: 2019-06-25
Genre: Science
ISBN: 042994182X

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.

Condensed Matter Physics

Condensed Matter Physics
Author: Ajay Kumar Saxena
Publisher: I K International Pvt Ltd
Total Pages: 2307
Release: 2023-06-27
Genre: Science
ISBN: 9390620864

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.

Computational Chemistry

Computational Chemistry
Author: Philippe G. Ciarlet
Publisher: Gulf Professional Publishing
Total Pages: 928
Release: 1990
Genre: Mathematics
ISBN: 9780444512482

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.

Chemical Modelling

Chemical Modelling
Author: Alan Hinchliffe
Publisher: Royal Society of Chemistry
Total Pages: 486
Release: 2008-11-19
Genre: Science
ISBN: 1847558895

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.

The LMTO Method

The LMTO Method
Author: Hans L. Skriver
Publisher: Springer Science & Business Media
Total Pages: 293
Release: 2012-12-06
Genre: Science
ISBN: 3642818447

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.