Materials Modelling using Density Functional Theory: Properties and Predictions

$230.32

Materials Modelling using Density Functional Theory by Feliciano Giustino

Estimated delivery 3-12 business days

Format Hardcover

Condition Brand New

Description 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.

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.

Details

ISBN 0199662436
ISBN-13 9780199662432
Title Materials Modelling using Density Functional Theory
Author Feliciano Giustino
Format Hardcover
Year 2014
Pages 304
Publisher Oxford University Press

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