The study of the electronic structure of materials is at a
momentous stage, with the emergence of computational methods and
theoretical approaches. Many properties of materials can now be
determined directly from the fundamental equations for the
electrons, providing insights into critical problems in physics,
chemistry, and materials science. This book provides a unified
exposition of the basic theory and methods of electronic structure,
together with instructive examples of practical computational
methods and real-world applications. Appropriate for both graduate
students and practising scientists, this book describes the
approach most widely used today, density functional theory, with
emphasis upon understanding the ideas, practical methods and
limitations. Many references are provided to original papers,
pertinent reviews, and widely available books. Included in each
chapter is a short list of the most relevant references and a set
of exercises that reveal salient points and challenge the
reader.
目錄：
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. Electronic
structure of atoms
11. Pseudopotentials
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
Appendixes
References
Index.
購物車/收銀台(
0
) | 在線留言板
| 付款方式
| 運費計算
| 聯絡我們
| 幫助中心 |
加入書簽
HOME
新書上架
