Electronic Structure: Basic Theory and Practical Methods
Cambridge University Press
Edition: 2, 8/27/2020
EAN 9781108429900, ISBN10: 1108429904
Hardcover, 788 pages, 24.1 x 17.1 x 3.8 cm
Language: English
Originally published in English
The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.
Preface
Acknowledgments
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 sp-bonded metals
Part II. Density functional theory
6. Density functional theory
foundations
7. The Kohn–Sham auxiliary system
8. Functionals for exchange and correlation I
9. Functionals for exchange and correlation II
Part III. Important preliminaries on atoms
10. Electronic structure of atoms
11. Pseudopotentials
Part IV. Determination of electronic structure
the basic methods
12. Plane waves and grids
basics
13. Plane waves and real space methods
full calculations
14. Localized orbitals
tight-binding
15. Localized orbitals
full calculations
16. Augmented functions
APW, KKR, MTO
17. Augmented functions
linear methods
18. Locality and linear scaling O(N) methods
Part V. From Electronic Structure to Properties of Matter
19. Quantum molecular dynamics (QMD)
20. Response functions
phonons, magnons, . . .
21. Excitation spectra and optical properties
22. Surfaces, interfaces, and lower dimensional systems
23. Wannier functions
24. Polarization, localization, and Berry phases
Part VI. Electronic Structure and Topology
25. Topology of the electronic structure of a crystal
introduction
26. Two band models
Berry phase, winding and topology
27. Topological insulators I
Two dimensions
28. Topological insulators II
Three dimensions
Part VII. APPENDICES
A. Functional equations
B. LSDA and GGA functionals
C. Adiabatic approximation
D. Perturbation Theory, response functions and Green's functions
E. Dielectric functions and optical properties
F. Coulomb interactions in extended systems
G. Stress from electronic structure
H. Energy and stress densities
I. Alternative force expressions
J. Scattering and phase shifts
K. Useful relations and formulas
L. Numerical methods
M. Iterative methods in electronic structure
N. Two-center matrix elements
expressions for arbitrary angular momentum l
O. Dirac equation and spin-orbit interaction
P. Berry phase, curvature and Chern numbers
Q. Quantum Hall effect and edge conductivity
R. Codes for electronic structure calculations for solids
References
Index.