Introduction / 1: |
Foundations of Density Functional Theory: Existence Theorems / 2: |
Hohenberg-Kohn Theorem / 2.1: |
Degenerate Ground States / 2.2: |
Variational Equation, Interacting v-Representability, Functional Differentiability / 2.3: |
Fractional Particle Numbers, Derivative Discontinuity / 2.4: |
Spin-Polarized Systems / 2.5: |
Current Density Functional Theory / 2.6: |
Excited States: Part 1 / 2.7: |
Effective Single-Particle Equations / 3: |
Kohn-Sham Equations / 3.1: |
Noninteracting v-Representability / 3.2: |
Degenerate Kohn-Sham Ground States / 3.3: |
Janak's Theorem, Fractional Particle Numbers / 3.4: |
Kohn-Sham Equations for Spin-Polarized Systems / 3.5: |
Interpretation of Kohn-Sham Eigenvalues: Relation to Ionization Potential, Fermi Surface and Band Gap / 3.6: |
Ionization Potential / 3.6.1: |
Fermi Surface / 3.6.2: |
Band Gap / 3.6.3: |
Kohn-Sham Equations of Current Density Functional Theory / 3.7: |
Exchange-Correlation Energy Functional / 4: |
Definition of Exact Exchange within DFT / 4.1: |
Variant (a): Kohn-Sham Perturbation Theory / 4.2: |
Variant (b): Adiabatic Connection / 4.2.2: |
Local Density Approximation (LDA) / 4.3: |
Exchange / 4.3.1: |
Correlation: High-Density Limit / 4.3.2: |
Correlation: Low-Density Limit / 4.3.3: |
Correlation: Interpolation Between High- and Low-Density Regime / 4.3.4: |
Density Functional: Local Density Approximation (LDA) / 4.3.5: |
Spin-Polarized Electron Gas: Local Spin-Density Approximation (LSDA) / 4.3.6: |
Nonlocal Corrections to the LDA / 4.4: |
Weakly Inhomogeneous Electron Gas / 4.4.1: |
Complete Linear Response / 4.4.2: |
Gradient Expansion / 4.4.3: |
Generalized Gradient Approximation (GGA) / 4.5: |
Momentum Space Variant / 4.5.1: |
Real Space Variant / 4.5.2: |
Combination of Momentum and Real Space Variants / 4.5.3: |
Semi-Empirical Construction of GGAs / 4.5.4: |
Merits and Limitations of GGAs / 4.5.5: |
Weighted Density Approximation (WDA) / 1.4.6: |
Self-Interaction Corrections (SIC) / 4.7: |
Meta-GGA (MGGA) / 4.8: |
LDA+U / 4.9: |
Virial Theorems / 5: |
Scaling Behavior of Energy Contributions / 5.1: |
Conventional Virial Theorem / 5.2: |
DFT Virial Theorem / 5.3: |
Hellmann-Feynman Theorem / 5.4: |
Orbital Functionals: Optimized Potential Method / 6: |
Motivation / 6.1: |
Atomic Negative Ions / 6.1.1: |
Dispersion Forces / 6.1.2: |
Strongly Correlated Systems / 6.1.3: |
Third Generation of DFT / 6.1.4: |
Derivation of OPM Integral Equation / 6.2: |
Compact Notation / 6.2.1: |
Direct Functional Derivative / 6.2.2: |
Total Energy Minimization / 6.2.3: |
Invariance of Density / 6.2.4: |
Exact Relation's Based on OPM Integral Equation / 6.2.5: |
Krieger-Li-Iafrate Approximation (KLI) / 6.2.6: |
OPM in Case of Degeneracy / 6.2.7: |
Exchange-Only Results / 6.3: |
First-Principles Implicit Correlation Functionals / 6.4: |
Kohn-Sham Perturbation Theory / 6.4.1: |
Kohn-Sham-Based Random Phase Approximation / 6.4.2: |
Interaction Strength Interpolation (ISI) / 6.4.3: |
Model-Based Orbital-Dependent Exchange-Correlation Functionals / 6.5: |
Self-Interaction Corrected LDA / 6.5.1: |
Colle-Salvetti Functional / 6.5.2: |
Meta-GGA / 6.5.3: |
Global, Screened and Local Hybrid Functionals / 6.5.4: |
Analysis of Orbital-Dependent Correlation Functionals / 6.6: |
Dispersion Force / 6.6.1: |
Correlation Energy / 6.6.2: |
Correlation Potential / 6.6.3: |
Orbital-Dependent Representation of 2-Particle Density / 6.7: |
Time-Dependent Density Functional Theory / 7: |
Runge-Gross Theorem / 7.1: |
Time-Dependent Kohn-Sham Equations / 7.2: |
Exchange-Correlation Action: Adiabatic Local Density Approximation and Beyond / 7.3: |
Time-Dependent Linear Response / 7.4: |
Spin-Polarized Time-Dependent Density Functional Theory / 7.5: |
Excited States: Part II / 7.6: |
Relativistic Density Functional Theory / 8: |
Notation / 8.1: |
Field Theoretical Background / 8.2: |
Existence Theorem / 8.3: |
Relativistic Kohn-Sham Equations / 8.4: |
Towards a Workable RDFT Scheme: No-pair Approximation / 8.5: |
No-pair RDFT / 8.6: |
Variants of RDFT / 8.7: |
Relativistic Exchange-Correlation Functional: Concepts and Illustrative Results / 8.8: |
Relativistic Implicit Functionals: Optimized Potential Method / 8.8.1: |
Relativistic Local Density Approximation / 8.8.2: |
Relativistic Generalized Gradient Approximation / 8.8.4: |
Further Reading / 8.8.5: |
Functionals and the Functional Derivative / A: |
Definition of the Functional / A.1: |
Functional Derivative / A.2: |
Calculational Rules / A.3: |
Variational Principle / A.4: |
Second Quantization in Many-Body Theory / B: |
N-Particle Hilbert Space / B.1: |
Realization in First Quantized Form / B.1.1: |
Formal Representation / B.1.2: |
Fock Space / B.2: |
Creation and Annihilation Operators / B.2.1: |
1-Particle Operators / B.2.2: |
2-Particle Operators / B.2.3: |
Scaling Behavior of Many-Body Methods / C: |
Explicit Density Functionals for the Kinetic Energy: Thomas-Fermi Models and Beyond / D: |
Asymptotic Behavior of Quasi-Particle Amplitudes / E: |
Quantization of Noninteracting Fermions in Relativistic Quantum Field Theory / F: |
Renormalization Scheme of Vacuum QED / G: |
Relativistic Homogeneous Electron Gas / H: |
Basic Propagators / H.1: |
Response Functions / H.2: |
Ground State Energy / H.3: |
Ground State Four Current / H.4: |
Renormalization of Inhomogeneous Electron Gas / I: |
Gradient Corrections to the Relativistic LDA / J: |
Gordon Decomposition / K: |
Some Useful Formulae / L: |
References |
Index |
Introduction / 1: |
Foundations of Density Functional Theory: Existence Theorems / 2: |
Hohenberg-Kohn Theorem / 2.1: |