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The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science.Read more
- An associated web site features additional resources for students
- Presents a unified exposition of the basic theory and methods of electronic structure, showing similarities and differences, advantages and disadvantages
- Contains extensive exercises to challenge the reader and aid in self-study
Reviews & endorsements
'The book places electronic structure in the context of elementary issues in physics, while at the same time emphasising its role in providing useful information on the properties of materials … unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and actual applications … aim is to serve graduate students and scientists involved in research while acting as supplementary material for courses on condensed matter physics and material science … Examples of problems are included in each chapter to bring out salient points and challenge the reader.' Materials World
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- Date Published: April 2004
- format: Hardback
- isbn: 9780521782852
- length: 650 pages
- dimensions: 253 x 179 x 22 mm
- weight: 1.42kg
- contains: 5 b/w illus. 150 exercises
- availability: Available
Table of Contents
Part I. Overview and Background Topics:
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. Electronic structure of atoms
Part IV. Determination of Electronic Structure, The Three Basic Methods:
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
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