Materials Modelling using Density Functional Theory: Properties and Predictions 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
| Title | : | Materials Modelling using Density Functional Theory: Properties and Predictions |
| Author | : | |
| Rating | : | 4.96 (879 Votes) |
| Asin | : | 0199662444 |
| Format Type | : | Paperback |
| Number of Pages | : | 304 Pages |
| Publish Date | : | 2014-07-15 |
| Genre | : |
Editorial : 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 anal
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 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 frequen
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