Preface
Acknowledgments
Notation
Part I Overview and background topics
1 Introduction
Summary
1.1 Quantum theory and the origins of electronic structure
1.2 Emergence of quantitative calculations
1.3 The greatest challenge: electron correlation
1.4 Recent developments
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Overview
2 Summary
2.1 Electronic ground state: bonding and characteristic structures
2.2 Volume or pressure as the most fundamental variable
2.3 Elasticity: stress-strain relations
2.4 Magnetism and electron-electron interactions
2.5 Phonons and displacive phase transitions
2.6 Thermal properties: solids, liquids, and phase diagrams
2.7 Atomic motion: diffusion, reactions, and catalysis
2.8 Surfaces, interfaces, and defects
2.9 Nanomaterials: between molecules and condensed matter
2.10 Electronic excitations: bands and band gaps
2.11 Electronic excitations: heat capacity, conductivity, and optical spectra
2.12 Example of MgB2: bands, phonons, and superconductivity
2.13 The continuing challenge: electron correlation
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3 Theoretical background
Summary
3.1 Basic equations for interacting electrons and nuclei
3.2 Coulomb interaction in condensed matter
3.3 Force and stress theorems
3.4 Statistical mechanics and the density matrix
3.5 Independent-electron approximations
3.6 Exchange and correlation
3.7 Perturbation theory and the "2n + 1 theorem"
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Exercises
4 Periodic solids and electron bands
Summary
4.1 Structures of crystals: lattice + basis
4.2 The reciprocal lattice and Brillouin zone
4.3 Excitations and the Bloch theorem
4.4 Time reversal and inversion symmetries
4.5 Point symmetries
4.6 Integration over the Brillouin zone and special points
4.7 Density of states
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Exercises
5 Uniform electron gas and simple metals
Summary
5.1 Non-interacting and Hartree-Fock approximations
5.2 The correlation hole and energy
5.3 Binding in sp-bonded metals
5.4 Excitations and the Lindhard dielectric function
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Exercises
Part II Density functional theory
6 Density functional theory: foundations
Summary
6.1 Thomas-Fermi-Dirac approximation: example of a functional
6.2 The Hohenberg-Kohn theorems
6.3 Constrained search formulation of density functional theory
6.4 Extensions of Hohenberg-Kohn theorems
6.5 Intricacies of exact density functional theory
6.6 Difficulties in proceeding from the density
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Exercises
7 The Kohn-Sham auxiliary system
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8 Functionals for exchange and correlation
9 Solving 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 Quantm molecular dynamics (QMD)
19 Response functions: phonons, 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
References
Index
