Density Functional Theory

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Density Functional Theory / Eberhard Engel, Reiner M. Dreizler, Gyula O. H. Katona, Gábor Fejes Tóth, László Lovász

資料種別:

電子ブック

出版情報:

SpringerLink Books - AutoHoldings
Springer Berlin Heidelberg, 2011

著者名:

ISBN:

9783642140891 [3642140890]
9783642140907 [3642140904]
9781283697309 [1283697300]

書誌ID:

OB00491758

子書誌情報

フルテキスト

所蔵情報

書誌詳細

言語:

英語

目次情報:

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：

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