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Materials modelling using density functional theory : properties and predictions /
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,...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Oxford :
Oxford University Press,
2014.
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| Temas: | |
| Acceso en línea: | Texto completo |
| Sumario: | 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. |
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| Descripción Física: | 1 online resource : illustrations (black and white, and colour) |
| Bibliografía: | Includes bibliographical references and index. |
| ISBN: | 9780191639425 0191639427 |