Electronic Structure

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作者：Richard M. Martin　著

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ISBN：9780521534406

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简介

简介

　　The study of the electronic structure of materials is at amomentous stage, with the emergence of computational methods andtheoretical approaches. Many properties of materials can now bedetermined directly from the fundamental equations for theelectrons, providing insights into critical problems in physics,chemistry, and materials science. This book provides a unifiedexposition of the basic theory and methods of electronic structure,together with instructive examples of practical computationalmethods and real-world applications. Appropriate for both graduatestudents and practising scientists, this book describes theapproach most widely used today, density functional theory, withemphasis upon understanding the ideas, practical methods andlimitations. Many references are provided to original papers,pertinent reviews, and widely available books. Included in eachchapter is a short list of the most relevant references and a setof exercises that reveal salient points and challenge thereader.

Preface
Acknowledgements
Notation
Part I. Overview and Background Topics: 1. Introduction
2. Overview
3. Theoretical background
4. Periodic solids and electron bands
5. Uniform electron gas and simple metals
Part II. Density Functional Theory: 6. Density functional theory:foundations
7. The Kohn–Sham ansatz
8. Functionals for exchange and correlation
9. Solving the Kohn–Sham equations
Part III. Important Preliminaries on Atoms: 10. Electronicstructure of atoms
11. Pseudopotentials
Part IV. Determination of Electronic Structure, The Three BasicMethods: 12. Plane waves and grids: basics
13. Plane waves and grids: full calculations
14. Localized orbitals: tight binding
15. Localized orbitals: full calculations
16. Augmented functions: APW, KKR, MTO
17. Augmented functions: linear methods
Part V. Predicting Properties of Matter from Electronic Structure –Recent Developments: 18. Quantum molecular dynamics (QMD)
19. Response functions: photons, magnons …
20. Excitation spectra and optical properties
21. Wannier functions
22. Polarization, localization and Berry's phases
23. Locality and linear scaling O (N) methods
24. Where to find more
Appendixes
References
Index.

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