1 What Is Density Functional Theory? 1.1 How to Approach This Book 1.2 Examples of DFT in Action 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis 1.2.2 Embrittlement of Metals by Trace Impurities 1.2.3 Materials Properties for Modeling Planetary Formation 1.2.4 High Throughput/Big Data Case Study 1.3 The Schroedinger Equation 1.4 Density Functional Theory-From Wave Functions to Electron Density 1.5 Exchange- Correlation Functional 1.6 The Quantum Chemistry Tourist 1.6.1 Localized and Spatially Extended Functions 1.6.2 Wave-Function-Based Methods 1.6.3 Hartree- Fock Method 1.6.4 Beyond Hartree-Fock 1.7 What Can DFT Not Do? 1.8 Which DFT Code Should I Use? 1.9 Density Functional Theory in Other Fields 1.10 How to Approach This Book 2 DFT Calculations for Simple Solids 2.1 Periodic Structures, Supercells, and Lattice Parameters 2.2 Face-Centered Cubic Materials 2.3 Hexagonal Close-Packed Materials 2.4 Crystal Structure Prediction 2.5 Phase Transformations Exercises 3 Nuts and Bolts of DFT Calculations 3.1 Reciprocal Space and k Points 3.1.1 Plane Waves and the Brillouin Zone 3.1.2 Integrals in k Space 3.1.3 Choosing k Points in the Brillouin Zone 3.1.4 Metals-Special Cases in k Space; DFT+U 3.1.5 Summary of k Space 3.2 Energy Cutoffs 3.2.1 Pseudopotentials 3.3 Numerical Optimization 3.3.1 Optimization in One Dimension 3.3.2 Optimization in More than One Dimension 3.3.3 What Do I Really Need to Know about Optimization? 3.4 DFT Total Energies-An Iterative Optimization Problem 3.5 Geometry Optimization 3.5.1 Internal Degrees of Freedom 3.5.2 Geometry Optimization with Constrained Atoms 3.5.3 Optimizing Supercell Volume and Shape Appendix: Calculation Details 4 Thinking About Accuracy and Choosing Functionals for DFT Calculations 4.1 How Accurate Are DFT Calculations? 4.2 Choosing a Functional 4.3 Examples of Physical Accuracy 4.3.1 Benchmark Calculations for Molecular Systems-Energy and Geometry 4.3.2 Benchmark Calculations for Molecular Systems-Vibrational Frequencies 4.3.3 Crystal Structures and Cohesive Energies 4.3.4 Adsorption Energies and Bond Strengths 4.4 How to Use the Rest of this Book 5 DFT Calculations for Surfaces of Solids and Interfaces in Crystals 5.1 Importance of Surfaces 5.2 Periodic Boundary Conditions and Slab Models 5.3 Choosing k Points for Surface Calculations 5.4 Classification of Surfaces by Miller Indices 5.5 Surface Relaxation 5.6 Calculation of Surface Energies 5.7 Symmetric and Asymmetric Slab Models 5.8 Surface Reconstruction 5.9 Adsorbates on Surfaces 5.9.1 Accuracy of Adsorption Energies 5.10 Effects of Surface Coverage 5.11 Grain Boundaries in Solids Exercises Appendix: Calculation Details 6 DFT Calculations of Vibrational Frequencies 6.1 Isolated Molecules 6.2 Vibrations of a Collection of Atoms 6.3 Molecules on Surfaces 6.4 Zero-Point Energies 6.5 Phonons and Delocalized Modes Exercises 7 Calculating Rates of Chemical Processes Using Transition State Theory 7.1 One-Dimensional Example 7.2 Multidimensional Transition State Theory 7.3 Finding Transition States 7.3.1 Elastic Band Method 7.3.2 Nudged Elastic Band Method and the Dimer Method 7.3.3 Initializing NEB Calculations 7.4 Finding the Right Transition States 7.5 Connecting Individual Rates to Overall Dynamics 7.6 Quantum Effects and Other Complications 7.6.1 High Temperatures/Low Barriers 7.6.2 Quantum Tunneling 7.6.3 Zero-Point Energies Exercises Appendix: Calculation Details 8 Equilibrium Phase Diagrams and Electrochemistry with Open Ensemble Methods 8.1 Stability of Bulk Metal Oxides 8.1.1 Examples Including Disorder-Configurational Entropy 8.2 Stability of Metal and Metal Oxide Surfaces 8.3 Multiple Chemical Potentials and Coupled Chemical Reactions 8.4 DFT for Electrochemistry Exercises Appendix: Calculation Details 9 Electronic Structure and Magnetic Properties 9.1 Electronic Density of States 9.2 Local Density of States and Atomic Charges 9.3 Magnetism Exercises 10 Ab Initio Molecular Dynamics 10.1 Classical Molecular Dynamics 10.1.1 Molecular Dynamics with Constant Energy 10.1.2 Molecular Dynamics in the Canonical Ensemble 10.1.3 Practical Aspects of Classical Molecular Dynamics 10.2 Ab Initio Molecular Dynamics: Gaussian Basis Sets in Non-Plane Wave Codes 10.3 Applications of Ab Initio Molecular Dynamics 10.3.1 Exploring Structurally Complex Materials: Liquids and Amorphous Phases 10.3.2 Exploring Complex Energy Surfaces 10.4 Time-Dependent Density Functional Theory Exercises Appendix: Calculation Details 11 Methods beyond "Standard" Calculations 11.1 Choosing a Functional (Revisited) 11.2 Estimating Uncertainties in DFT Results Using the BEEF Approach 11.3 DFT+X Methods for Improved Treatment of Electron Correlation 11.3.1 Dispersion Interactions and DFT-D and D2, D3, TS methods 11.4 Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U 11.5 RPA 11.6 Larger System Sizes with Linear Scaling Methods and Classical Force Fields 11.7 Conclusion

Demonstrates how anyone in math, science, and engineering can master DFT calculations. Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems"--Provided by publisher