Materials Modelling using Density Functional Theory: Properties and Predictions

Hardcover | June 15, 2014

byFeliciano Giustino

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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 Schrodinger 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 thePerl 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 crossdisciplinary; 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 whereall 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.

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From the Publisher

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 pro...

Feliciano Giustino is a University Lecturer in the Department of Materials at the University of Oxford, the co-Director of the Materials Modelling Laboratory, and Associate Editor of the European Physical Journal B. He holds an MSc in Nuclear Engineering from the Politecnico di Torino, a PhD in Physics from the Ecole Polytechnique Fede...

other books by Feliciano Giustino

Format:HardcoverDimensions:304 pagesPublished:June 15, 2014Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199662436

ISBN - 13:9780199662432

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Table of Contents

1. Computational materials modelling from first principles2. Many-body Schrodinger equation3. Density-functional theory4. Equilibrium structures of materials: fundamentals5. DFT calculations of equilibrium structures6. Elastic properties of materials7. Vibrations of molecules and solids8. Phonons, vibrational spectroscopy, and thermodynamics9. Band structures and photoelectron spectroscopy10. Dielectric function and optical spectra11. Density-functional theory and magnetic materialsAppendix A: Derivation of the Hartree-Fock equationsAppendix B: Derivation of the Kohn-Sham equationsAppendix C: Numerical solution of the Kohn-Sham equationsAppendix D: Reciprocal lattice and Brillouin zoneAppendix E: Pseudopotentials

Editorial Reviews

"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 anumerical 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