Full Potential Electronic Structure Method

Author : John M. Wills,Mebarek Alouani,Per Andersson,Anna Delin,Olle Eriksson,Oleksiy Grechnyev
Publisher : Springer
Page : 200 pages
File Size : 46,8 Mb
Release : 2011-07-23
Category : Science
ISBN : 3642151450

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Full-Potential Electronic Structure Method by John M. Wills,Mebarek Alouani,Per Andersson,Anna Delin,Olle Eriksson,Oleksiy Grechnyev Pdf

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.

Author : John M. Wills,Mebarek Alouani,Per Andersson,Anna Delin,Olle Eriksson,Oleksiy Grechnyev
Publisher : Springer Science & Business Media
Page : 200 pages
File Size : 55,9 Mb
Release : 2010-12-01
Category : Science
ISBN : 9783642151446

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Full-Potential Electronic Structure Method by John M. Wills,Mebarek Alouani,Per Andersson,Anna Delin,Olle Eriksson,Oleksiy Grechnyev Pdf

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.

Author : Hugues Dreysse
Publisher : Springer
Page : 460 pages
File Size : 45,9 Mb
Release : 2008-01-11
Category : Science
ISBN : 9783540464372

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Electronic Structure and Physical Properties of Solids by Hugues Dreysse Pdf

A very comprehensive book, enabling the reader to understand the basic formalisms used in electronic structure determination and particularly the "Muffin Tin Orbitals" methods. The latest developments are presented, providing a very detailed description of the "Full Potential" schemes. This book will provide a real state of the art, since almost all of the contributions on formalism have not been, and will not be, published elsewhere. This book will become a standard reference volume. Moreover, applications in very active fields of today's research on magnetism are presented. A wide spectrum of such questions is covered by this book. For instance, the paper on interlayer exchange coupling should become a "classic", since there has been fantastic experimental activity for 10 years and this can be considered to be the "final" theoretical answer to this question. This work has never been presented in such a complete form.

Author : Pascal Kordt
Publisher : Forschungszentrum Jülich
Page : 157 pages
File Size : 52,7 Mb
Release : 2012
Category : Electronic
ISBN : 9783893367603

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Single-site Green Function of the Dirac Equation for Full-potential Electron Scattering by Pascal Kordt Pdf

Author : Richard M. Martin
Publisher : Cambridge University Press
Page : 658 pages
File Size : 45,9 Mb
Release : 2004-04-08
Category : Science
ISBN : 9781139643658

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Electronic Structure by Richard M. Martin Pdf

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.

Author : Richard M. Martin
Publisher : Cambridge University Press
Page : 791 pages
File Size : 43,8 Mb
Release : 2020-08-27
Category : Mathematics
ISBN : 9781108429900

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Electronic Structure by Richard M. Martin Pdf

An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.

Author : Anonim
Publisher : Elsevier
Page : 1071 pages
File Size : 46,7 Mb
Release : 2000-07-19
Category : Technology & Engineering
ISBN : 9780080530758

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Electronic Structure by Anonim Pdf

This book is the second volume in the Handbook of Surface Science series and deals with aspects of the electronic structure of surfaces as investigated by means of the experimental and theoretical methods of physics. The importance of understanding surface phenomena stems from the fact that for many physical and chemical phenomena, the surface plays a key role: in electronic, magnetic, and optical devices, in heterogenous catalysis, in epitaxial growth, and the application of protective coatings, for example. Therefore a better understanding and, ultimately, a predictive description of surface and interface properties is vital for the progress of modern technology. An investigation of surface electronic structure is also central to our understanding of all aspects of surfaces from a fundamental point of view. The chapters presented here review the goals achieved in the field and map out the challenges ahead, both in experiment and theory.

Author : David Yarkony
Publisher : World Scientific
Page : 772 pages
File Size : 46,7 Mb
Release : 1995
Category : Science
ISBN : 9810229879

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Modern Electronic Structure Theory by David Yarkony Pdf

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Author : Ole Krogh Andersen,V Kumar,Abhijit Mookerjee
Publisher : World Scientific
Page : 396 pages
File Size : 51,6 Mb
Release : 1995-02-23
Category : Science
ISBN : 9789814583275

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Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys" by Ole Krogh Andersen,V Kumar,Abhijit Mookerjee Pdf

Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.

Author : Abhijit Mookerjee,D.D. Sarma
Publisher : CRC Press
Page : 384 pages
File Size : 55,6 Mb
Release : 2002-11-28
Category : Technology & Engineering
ISBN : 9781482288124

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Electronic Structure of Alloys, Surfaces and Clusters by Abhijit Mookerjee,D.D. Sarma Pdf

Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, sur

Author : Biplab Sanyal
Publisher : Newnes
Page : 258 pages
File Size : 52,7 Mb
Release : 2012-10-03
Category : Science
ISBN : 9780444536815

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Advanced Functional Materials by Biplab Sanyal Pdf

This book deals with functional materials that are in the frontiers of current materials science and technology research, development and manufacture. The first of its kind, it deals with three classes of materials, (1) magnetic semiconductors, (2) multiferroics, and (3) graphene. Because of the wide popularity of these materials there is a strong need for a book about these materials for graduate students, new researchers in science and technology, as well as experienced scientists and technologists, technology based companies and government institutes for science and technology. The book will provide this broad audience with both theoretical and experimental understanding to help in technological advances in the development of devices and related new technologies based on these very interesting and novel materials. Covers both the theoretical and experimental aspects of advanced functional materials, which are important for use in a number of rapidly developing novel technological devices Includes excellent coverage of three of the leading advanced functional materials Edited by a leading expert at the forefront of advanced functional materials research

Author : John A. Moriarty
Publisher : Oxford University Press
Page : 593 pages
File Size : 48,8 Mb
Release : 2023-08-15
Category : Science
ISBN : 9780192555359

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Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys by John A. Moriarty Pdf

Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.

Author : James B. Foresman,AEleen Frisch
Publisher : Unknown
Page : 368 pages
File Size : 44,7 Mb
Release : 1996
Category : Computers
ISBN : UOM:39015048074044

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Exploring Chemistry with Electronic Structure Methods by James B. Foresman,AEleen Frisch Pdf

Author : Yan Wang,David L. McDowell
Publisher : Woodhead Publishing Limited
Page : 604 pages
File Size : 52,7 Mb
Release : 2020-03-12
Category : Materials science
ISBN : 9780081029411

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Uncertainty Quantification in Multiscale Materials Modeling by Yan Wang,David L. McDowell Pdf

Uncertainty Quantification in Multiscale Materials Modeling provides a complete overview of uncertainty quantification (UQ) in computational materials science. It provides practical tools and methods along with examples of their application to problems in materials modeling. UQ methods are applied to various multiscale models ranging from the nanoscale to macroscale. This book presents a thorough synthesis of the state-of-the-art in UQ methods for materials modeling, including Bayesian inference, surrogate modeling, random fields, interval analysis, and sensitivity analysis, providing insight into the unique characteristics of models framed at each scale, as well as common issues in modeling across scales.

Author : T Matsumoto
Publisher : Newnes
Page : 744 pages
File Size : 42,7 Mb
Release : 2012-12-02
Category : Technology & Engineering
ISBN : 9780444601155

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Advanced Materials '93 by T Matsumoto Pdf

Computations, Glassy Materials, Microgravity and Non-Destructive Testing is a compilation of the papers presented during the Third IUMRS International Conference on Advanced Materials International Union of The Materials Research Societies that discussed the concepts and methods behind glassy materials. The book is divided into parts. Part 1 tackles the progresses in sol-gel science and technology; the reaction mechanisms of ormosils and effects of ultrasonic irradiation; and the preparation of different glasses and their properties. Part 2 covers topics such as the neural network system for the identification of materials; the use of computers for simulations of many-body systems; computer system for meeting the supercomputing needs of materials; quality control of materials information by knowledge base; and the development of knowledgebase system for computer-assisted alloy design. Part 3 deals with the properties of different materials, the concepts, and the techniques behind them, and Part 4 discusses the non-destructive evaluation. The text is recommended for chemists and engineers in the field of materials science, especially those who wish to know more about the progress in its field of research.