Materials Modelling Using Density Functional Theory
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Materials Modelling Using Density Functional Theory
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Author : Feliciano Giustino
language : en
Publisher:
Release Date : 2014
Materials Modelling Using Density Functional Theory written by Feliciano Giustino and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Mathematics categories.
The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.
Materials Modelling Using Density Functional Theory
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Author : Feliciano Giustino
language : en
Publisher: OUP Oxford
Release Date : 2014-05-15
Materials Modelling Using Density Functional Theory written by Feliciano Giustino and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-05-15 with Science categories.
This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2023-01-25
Density Functional Theory written by David S. Sholl 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 2023-01-25 with Science categories.
Density Functional Theory A concise and rigorous introduction to the applications of DFT calculations In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. This new edition: Discusses in more detail the accuracy of DFT calculations and the choice of functionals Adds an overview of the wide range of available DFT codes Contains more examples on the use of DFT for high throughput materials calculations Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT Perfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.
Introduction To Materials Modelling
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Author : Zoe Barber
language : en
Publisher: Maney Publishing
Release Date : 2005
Introduction To Materials Modelling written by Zoe Barber and has been published by Maney Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Social Science categories.
'Materials modelling' describes the use of computer simulation for the prediction and understanding of the structure and properties of materials. The book covers a wide range of techniques, from the atomistic and quantum scale up to the continuum level, and introduces their applications in metals, ceramics, polymers and alloys. It has been based upon the Masters course in 'Materials Modelling' given at the Department of Materials Science and Metallurgy, University of Cambridge, UK, which is aimed particularly at graduate students with a background in any of the physical sciences.
Materials Theory And Modelling Volume 291
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Author : Jeremy Broughton
language : en
Publisher:
Release Date : 1993-05-07
Materials Theory And Modelling Volume 291 written by Jeremy Broughton and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-05-07 with Technology & Engineering categories.
The MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners.
Multiscale Modelling Of Diffusion Controlled Phenomena In Condensed Matter
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Author : Rafal Abdank-Kozubski
language : en
Publisher: Trans Tech Publications Ltd
Release Date : 2017-09-08
Multiscale Modelling Of Diffusion Controlled Phenomena In Condensed Matter written by Rafal Abdank-Kozubski and has been published by Trans Tech Publications Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-09-08 with Technology & Engineering categories.
Special topic volume with invited peer reviewed papers only
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.
This Handbook contains a set of articles introducing the modeling and simulation of materials from the standpoint of basic methods and studies. The intent is to provide a compendium that is foundational to an emerging ?eld of computational research, a new discipline that may now be called Compu- tional Materials. This area has become suf?ciently diverse that any attempt to cover all the pertinent topics would be futile. Even with a limited scope, the present undertaking has required the dedicated efforts of 13 Subject Editors to set the scope of nine chapters, solicit authors, and collect the manuscripts. The contributors were asked to target students and non-specialists as the primary audience, to provide an accessible entry into the ?eld, and to offer references for further reading. With no precedents to follow, the editors and authors were only guided by a common goal –to produce a volume that would set a standard toward de?ning the broad community and stimulating its growth. The idea of a reference work on materials modeling surfaced in conver- tions with Peter Bin?eld, then the Reference Works Editor at Kluwer Academic Publishers, in the spring of 1999. The rationale at the time already seemed quite clear – the ?eld of computational materials research was t- ing off, powerful computer capabilities were becoming increasingly available, and many sectors of the scienti?c community were getting involved in the enterprise.
Materials Structure Micromechanics Of Fracture Vi
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Author : Pavel Šandera
language : en
Publisher: Trans Tech Publications Ltd
Release Date : 2011-01-20
Materials Structure Micromechanics Of Fracture Vi written by Pavel Šandera and has been published by Trans Tech Publications Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-01-20 with Technology & Engineering categories.
Selected, peer reviewed papers from the 6th international conference “Materials Structure & Micromechanics of Fracture (MSMF-6)”, Brno, Czech Republic, June 28-30, 2010
5th Forum On New Materials Part D
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Author : Pietro Vincenzini
language : en
Publisher: Trans Tech Publications Ltd
Release Date : 2010-10-27
5th Forum On New Materials Part D written by Pietro Vincenzini and has been published by Trans Tech Publications Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-10-27 with Technology & Engineering categories.
Transparent Conducting and Semiconducting Oxides, Solid State Lighting, Novel Superconductors and Electromagnetic Metamaterials Selected papers from the 5th Forum on New Materials, part of CIMTEC 2010-12 th International Ceramics Congress and 5th Forum on New Materials, Montecatini Terme, Italy, June 13-18, 2010
A Primer In Density Functional Theory
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Author : Carlos Fiolhais
language : en
Publisher: Springer
Release Date : 2008-01-11
A Primer In Density Functional Theory written by Carlos Fiolhais and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-01-11 with Science categories.
Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.