Preface |
What Is Density Functional Theory? / 1: |
How to Approach This Book / 1.1: |
Examples of DFT in Action / 1.2: |
Ammonia Synthesis by Heterogeneous Catalysis / 1.2.1: |
Embrittlement of Metals by Trace Impurities / 1.2.2: |
Materials Properties for Modeling Planetary Formation / 1.2.3: |
The Schrödinger Equation / 1.3: |
Density Functional Theory-From Wave Functions to Electron Density / 1.4: |
Exchange-Correlation Functional / 1.5: |
The Quantum Chemistry Tourist / 1.6: |
Localized and Spatially Extended Functions / 1.6.1: |
Wave-Function-Based Methods / 1.6.2: |
Hartree-Fock Method / 1.6.3: |
Beyond Hartree-Fock / 1.6.4: |
What Can DFT Not Do? / 1.7: |
Density Functional Theory in Other Fields / 1.8: |
How to Approach This Book (Revisited) / 1.9: |
References |
Further Reading |
DFT Calculations for Simple Solids / 2: |
Periodic Structures, Supercells, and Lattice Parameters / 2.1: |
Face-Centered Cubic Materials / 2.2: |
Hexagonal Close-Packed Materials / 2.3: |
Crystal Structure Prediction / 2.4: |
Phase Transformations / 2.5: |
Exercises |
Appendix Calculation Details |
Nuts and Bolts of DFT Calculations / 3: |
Reciprocal Space and k Points / 3.1: |
Plane Waves and the Brillouin Zone / 3.1.1: |
Integrals in k Space / 3.1.2: |
Choosing k Points in the Brillouin Zone / 3.1.3: |
Metals-Special Cases in k Space / 3.1.4: |
Summary of k Space / 3.1.5: |
Energy Cutoffs / 3.2: |
Pseudopotentials / 3.2.1: |
Numerical Optimization / 3.3: |
Optimization in One Dimension / 3.3.1: |
Optimization in More than One Dimension / 3.3.2: |
What Do I Really Need to Know about Optimization? / 3.3.3: |
DFT Total Energies-An Iterative Optimization Problem / 3.4: |
Geometry Optimization / 3.5: |
Internal Degrees of Freedom / 3.5.1: |
Geometry Optimization with Constrained Atoms / 3.5.2: |
Optimizing Supercell Volume and Shape / 3.5.3: |
DFT Calculations for Surfaces of Solids / 4: |
Importance of Surfaces / 4.1: |
Periodic Boundary Conditions and Slab Models / 4.2: |
Choosing k Points for Surface Calculations / 4.3: |
Classification of Surfaces by Miller Indices / 4.4: |
Surface Relaxation / 4.5: |
Calculation of Surface Energies / 4.6: |
Symmetric and Asymmetric Slab Models / 4.7: |
Surface Reconstruction / 4.8: |
Absorbates on Surfaces / 4.9: |
Accuracy of Adsorption Energies / 4.9.1: |
Effects of Surface Coverage / 4.10: |
DFT Calculations of Vibrational Frequencies / 5: |
Isolated Molecules / 5.1: |
Vibrations of a Collection of Atoms / 5.2: |
Molecules on Surfaces / 5.3: |
Zero-Point Energies / 5.4: |
Phonons and Delocalized Modes / 5.5: |
Reference |
Calculating Rates of Chemical Processes Using Transition State Theory / 6: |
One-Dimensional Example / 6.1: |
Multidimensional Transition State Theory / 6.2: |
Finding Transition States / 6.3: |
Elastic Band Method / 6.3.1: |
Nudged Elastic Band Method / 6.3.2: |
Initializing NEB Calculations / 6.3.3: |
Finding the Right Transition States / 6.4: |
Connecting Individual Rates to Overall Dynamics / 6.5: |
Quantum Effects and Other Complications / 6.6: |
High Temperatures/Low Barriers / 6.6.1: |
Quantum Tunneling / 6.6.2: |
Equilibrium Phase Diagrams from Ab Initio Thermodynamics / 6.6.3: |
Stability of Bulk Metal Oxides / 7.1: |
Examples Including Disorder-Configurational Entropy / 7.1.1: |
Stability of Metal and Metal Oxide Surfaces / 7.2: |
Multiple Chemical Potentials and Coupled Chemical Reactions / 7.3: |
Electronic Structure and Magnetic Properties / 8: |
Electronic Density of States / 8.1: |
Local Density of States and Atomic Charges / 8.2: |
Magnetism / 8.3: |
Ab Initio Molecular Dynamics / 9: |
Classical Molecular Dynamics / 9.1: |
Molecular Dynamics with Constant Energy / 9.1.1: |
Molecular Dynamics in the Canonical Ensemble / 9.1.2: |
Practical Aspects of Classical Molecular Dynamics / 9.1.3: |
Applications of Ab Initio Molecular Dynamics / 9.2: |
Exploring Structurally Complex Materials: Liquids and Amorphous Phases / 9.3.1: |
Exploring Complex Energy Surfaces / 9.3.2: |
Accuracy and Methods beyond "Standard" Calculations / 10: |
How Accurate Are DFT Calculations? / 10.1: |
Choosing a Functional / 10.2: |
Examples of Physical Accuracy / 10.3: |
Benchmark Calculations for Molecular Systems-Energy and Geometry / 10.3.1: |
Benchmark Calculations for Molecular Systems-Vibrational Frequencies / 10.3.2: |
Crystal Structures and Cohesive Energies / 10.3.3: |
Adsorption Energies and Bond Strengths / 10.3.4: |
DFT + X Methods for Improved Treatment of Electron Correlation / 10.4: |
Dispersion Interactions and DFT-D / 10.4.1: |
Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U / 10.4.2: |
Larger System Sizes with Linear Scaling Methods and Classical Force Fields / 10.5: |
Conclusion / 10.6: |
Index |
Preface |
What Is Density Functional Theory? / 1: |
How to Approach This Book / 1.1: |
Examples of DFT in Action / 1.2: |
Ammonia Synthesis by Heterogeneous Catalysis / 1.2.1: |
Embrittlement of Metals by Trace Impurities / 1.2.2: |