Materials Modelling using Density Functional Theory: Properties and Predictions

The Nile on
Materials Modelling using Density Functional Theory by Feliciano Giustino

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.

FORMAT
Hardcover LANGUAGE
English CONDITION
Brand New Publisher Description

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 quantummechanics, and powered by density functional book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, andengineering 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 madeto seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set ofreferences 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.

Table of Contents

1: Computational materials modelling from first principles 2: Many-body Schrödinger equation 3: Density-functional theory 4: Equilibrium structures of materials: fundamentals 5: Equilibrium structures of materials: calculations vs. experiment 6: Elastic properties of materials 7: Vibrations of molecules and solids 8: Phonons, vibrational spectroscopy, and thermodynamics 9: Band structures and photoelectron spectroscopy 10: Dielectric function and optical spectra 11: Density-functional theory and magnetic materials Appendix A: Derivation of the Hartree-Fock equations Appendix B: Derivation of the Kohn-Sham equations Appendix C: Numerical solution of the Kohn-Sham equations Appendix D: Reciprocal lattice and Brillouin zone Appendix E: Pseudopotentials

Review

`At last an undergraduate/graduate textbook that demonstrates the power of density functional theory not only to help interpret experimental data but also to predict the properties of new materials. Each chapter is lucidly presented with heuristic, intuitive arguments leading to the main ideas before numerous examples illustrate the often remarkable accuracy of density functional theory over a wide range of electronic, structural, mechanical, optical andmagnetic properties. A book that should be on the shelves of every library in Materials Science and Engineering, Physics and Chemistry departments.'David Pettifor, University of Oxford`The density functional theory has finally brought quantum mechanics into materials science. Its proven ability to produce correct predictions of properties of real materials means that it has taken over as the premier method in solid state materials, ultimately because of its suitability as a numerical method. While traditional books still build from analytically tractable models, this book reflects more accurately current practice. The book will be idealfor a graduate-level student with a grounding in quantum mechanics, and could be tackled in an undergraduate course.'Graeme Ackland, University of Edinburgh

Long Description

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.

Review Text

`At last an undergraduate/graduate textbook that demonstrates the power of density functional theory not only to help interpret experimental data but also to predict the properties of new materials. Each chapter is lucidly presented with heuristic, intuitive arguments leading to the main ideas before numerous examples illustrate the often remarkable accuracy of density functional theory over a wide range of electronic, structural, mechanical, optical and
magnetic properties. A book that should be on the shelves of every library in Materials Science and Engineering, Physics and Chemistry departments.'
David Pettifor, University of Oxford
`The density functional theory has finally brought quantum mechanics into materials science. Its proven ability to produce correct predictions of properties of real materials means that it has taken over as the premier method in solid state materials, ultimately because of its suitability as a numerical method. While traditional books still build from analytically tractable models, this book reflects more accurately current practice. The book will be ideal
for a graduate-level student with a grounding in quantum mechanics, and could be tackled in an undergraduate course.'
Graeme Ackland, University of Edinburgh

Review Quote

"At last an undergraduate/graduate textbook that demonstrates the power of density functional theory not only to help interpret experimental data but also to predict the properties of new materials. Each chapter is lucidly presented with heuristic, intuitive arguments leading to the main ideas before numerous examples illustrate the often remarkable accuracy of density functional theory over a wide range of electronic, structural, mechanical, optical and magnetic properties. A book that should be on the shelves of every library in Materials Science and Engineering, Physics and Chemistry departments." --David Pettifor, University of Oxford "The density functional theory has finally brought quantum mechanics into materials science. Its proven ability to produce correct predictions of properties of real materials means that it has taken over as the premier method in solid state materials, ultimately because of its suitability as a numerical method. While traditional books still build from analytically tractable models, this book reflects more accurately current practice. The book will be ideal for a graduate-level student with a grounding in quantum mechanics, and could be tackled in an undergraduate course." --Graeme Ackland, University of Edinburgh

Feature

First book on density functional theory and materials modelling written for an undergraduate readership
Self-contained, with only elementary prior knowledge in quantum mechanics assumed
Intermediate steps and final answers provided for most exercises
Good list of references to the original literature

New Feature

1. Computational materials modelling from first principles 2. Many-body Schrodinger equation 3. Density-functional theory 4. Equilibrium structures of materials: fundamentals 5. Equilibrium structures of materials: calculations vs. experiment 6. Elastic properties of materials 7. Vibrations of molecules and solids 8. Phonons, vibrational spectroscopy, and thermodynamics 9. Band structures and photoelectron spectroscopy 10. Dielectric function and optical spectra 11. Density-functional theory and magnetic materials Appendix A: Derivation of the Hartree-Fock equations Appendix B: Derivation of the Kohn-Sham equations Appendix C: Numerical solution of the Kohn-Sham equations Appendix D: Reciprocal lattice and Brillouin zone Appendix E: Pseudopotentials

Details ISBN0199662436 Author Feliciano Giustino Pages 304 Publisher Oxford University Press Year 2014 ISBN-10 0199662436 ISBN-13 9780199662432 Format Hardcover Subtitle Properties and Predictions Place of Publication Oxford Country of Publication United Kingdom DEWEY 620.110113 Short Title MATERIALS MODELLING USING DENS Language English Media Book Affiliation Associate Professor of Materials Modelling, Department of Materials, University of Oxford Publication Date 2014-05-15 UK Release Date 2014-05-15 AU Release Date 2014-05-15 NZ Release Date 2014-05-15 Illustrations 24 b/w and 42 colour illustrations Imprint Oxford University Press Alternative 9780199662449 Audience Undergraduate Country of Origin GB Product Class Description Engineering & Technology: Textbooks & Study Guides
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