Planewaves Pseudopotentials And The Lapw Method

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Planewaves Pseudopotentials And The Lapw Method

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Author : David J. Singh
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-10-12

Planewaves Pseudopotentials And The Lapw Method written by David J. Singh 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 2006-10-12 with Technology & Engineering categories.

The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized method used mostly by researchers running their own home made versions, to a popular, widely used method, where most users run standard codes to investigate ma terials of interest to them. This is an exciting development because it opens the door to widespread use of first principles calculations in diverse areas of condensed matter physics and materials science. The positive impact of this on scientific progress is already becoming clear. Also as a result of this trend, the great majority of researchers using the LAPW method are no longer directly in volved in the development of LAPW codes. Nonetheless, it remains important to understand how the LAPW method works, what its limitations are, and how its parameters determine the quahty and efficiency of calculations. The scientist with an understanding of how the method works has a clear advantage. This edition is an updated and expanded treatment of the LAPW method, including descriptions of key developments in the LAPW method since 1994, such as p 1/2 local orbitals, the APW-i-LO method, LDA+U calculations and non-collinear magnetism, as well as much of the material from the first edition.

Planewaves Pseudopotentials And The Lapw Method

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Author : David J. Singh
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29

Planewaves Pseudopotentials And The Lapw Method written by David J. Singh 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 2013-06-29 with Technology & Engineering categories.

Over the past decade the world's technological and industrial base has become increasingly dependent on advanced materials. There is every indication that this trend will accelerate and that progress in many areas will increasingly depend on the development of new materials and processing techniques. A second and equally significant trend is the continuing ascent of the information technologies, which now touch almost every aspect of life in some way. In this environment it is natural that there is a strong interest in using numerical modeling in materials science. With its extreme accuracy and reasonable computational efficiency, the linearized augmented plane wave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged. Planewaves, Pseudopotentials and the LAPW Method presents a thorough and self-contained exposition of the LAPW method, making this powerful technique more accessible to researchers and students who have some familiarity with local density approximation calculations. Theory is discussed, but the emphasis is on how practical implementation proceeds. In addition, the author suggests future directions for adapting the LAPW method to simulations of complex materials requiring large unit cells. He does this by elucidating the connections between the LAPW method and planewave pseudopotential approaches and by showing how Car--Parrinello type algorithms can be adapted to the LAPW method. Planewaves, Pseudopotentials and the LAPW Method is a valuable resource for researchers already involved in electronic structure calculations, as well as for newcomers seeking quick mastery of the LAPW technique.

Handbook Of Materials Modeling

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Author : Sidney Yip
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-11-17

Handbook Of Materials Modeling written by Sidney Yip 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 2007-11-17 with Science categories.

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.

The Physics Of Solids

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Author : J. B. Ketterson
language : en
Publisher: Oxford University Press
Release Date : 2016-10-28

The Physics Of Solids written by J. B. Ketterson 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 2016-10-28 with Science categories.

This comprehensive text covers the basic physics of the solid state starting at an elementary level suitable for undergraduates but then advancing, in stages, to a graduate and advanced graduate level. In addition to treating the fundamental elastic, electrical, thermal, magnetic, structural, electronic, transport, optical, mechanical and compositional properties, we also discuss topics like superfluidity and superconductivity along with special topics such as strongly correlated systems, high-temperature superconductors, the quantum Hall effects, and graphene. Particular emphasis is given to so-called first principles calculations utilizing modern density functional theory which for many systems now allow accurate calculations of the electronic, magnetic, and thermal properties.

Handbook Of Solid State Chemistry 6 Volume Set

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Author : Richard Dronskowski
language : en
Publisher: John Wiley & Sons
Release Date : 2017-10-23

Handbook Of Solid State Chemistry 6 Volume Set 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 2017-10-23 with Technology & Engineering categories.

This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, as are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.

Quantum Theory Of Materials

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Author : Efthimios Kaxiras
language : en
Publisher: Cambridge University Press
Release Date : 2019-06-06

Quantum Theory Of Materials written by Efthimios Kaxiras 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 2019-06-06 with Science categories.

An accessible overview of the concepts and tools essential to the physics of materials, with applications, exercises, and color figures.

The Augmented Spherical Wave Method

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Author : Volker Eyert
language : en
Publisher: Springer
Release Date : 2007-06-26

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 2007-06-26 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.

Ab Initio Investigations Of Magnetic Properties Of Ultrathin Transition Metal Films On 4d Substrates

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Author : Ali Al-Zubi
language : en
Publisher: Forschungszentrum Jülich
Release Date : 2010

Ab Initio Investigations Of Magnetic Properties Of Ultrathin Transition Metal Films On 4d Substrates written by Ali Al-Zubi and has been published by Forschungszentrum Jülich this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with categories.

Solid State Photoemission And Related Methods

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Author : Wolfgang Schattke
language : en
Publisher: John Wiley & Sons
Release Date : 2008-09-26

Solid State Photoemission And Related Methods written by Wolfgang Schattke 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 2008-09-26 with Science categories.

Photoemission is one of the principal techniques for the characterization and investigation of condensed matter systems. The field has experienced many developments in recent years, which may also be put down to important achievements in closely related areas. This timely and up-to-date handbook is written by experts in the field who provide the background needed by both experimentalists and theorists. It represents an interesting framework for showing the connection between theory and experiment by bringing together different concepts in the investigation of the properties of materials. The work addresses the geometric and electronic structure of solid surfaces and interfaces, theoretical methods for direct computation of spectra, experimental techniques for data acquisition, and physical models for direct data interpretation. It also includes such recent developments as full hemisphere acceptance in photoemission, two-electron photoemission, (e, 2e) electron diffraction, and photoelectron-electron/hole interaction.

Theoretical Methods In Condensed Phase Chemistry

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Author : S.D. Schwartz
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11

Theoretical Methods In Condensed Phase Chemistry written by S.D. Schwartz 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 2006-04-11 with Science categories.

This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.