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Preface | |
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What Is Density Functional Theory? | |
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How to Approach This Book | |
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Examples of DFT in Action | |
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Ammonia Synthesis by Heterogeneous Catalysis | |
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Embrittlement of Metals by Trace Impurities | |
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Materials Properties for Modeling Planetary Formation | |
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The Schr&ooddot;dinger Equation | |
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Density Functional Theory-From Wave Functions to Electron Density | |
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Exchange-Correlation Functional | |
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The Quantum Chemistry Tourist | |
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Localized and Spatially Extended Functions | |
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Wave-Function-Based Methods | |
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Hartree-Fock Method | |
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Beyond Hartree-Fock | |
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What Can DFT Not Do? | |
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Density Functional Theory in Other Fields | |
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How to Approach This Book (Revisited) | |
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References | |
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Further Reading | |
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DFT Calculations for Simple Solids | |
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Periodic Structures, Supercells, and Lattice Parameters | |
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Face-Centered Cubic Materials | |
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Hexagonal Close-Packed Materials | |
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Crystal Structure Prediction | |
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Phase Transformations | |
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Exercises | |
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Further Reading | |
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Appendix Calculation Details | |
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Nuts and Bolts of DFT Calculations | |
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Reciprocal Space and k Points | |
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Plane Waves and the Brillouin Zone | |
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Integrals in k Space | |
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Choosing k Points in the Brillouin Zone | |
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Metals-Special Cases in k Space | |
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Summary of k Space | |
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Energy Cutoffs | |
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Pseudopotentials | |
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Numerical Optimization | |
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Optimization in One Dimension | |
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Optimization in More than One Dimension | |
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What Do I Really Need to Know about Optimization? | |
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DFT Total Energies-An Iterative Optimization Problem | |
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Geometry Optimization | |
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Internal Degrees of Freedom | |
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Geometry Optimization with Constrained Atoms | |
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Optimizing Supercell Volume and Shape | |
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Exercises | |
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References | |
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Further Reading | |
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Appendix Calculation Details | |
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DFT Calculations for Surfaces of Solids | |
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Importance of Surfaces | |
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Periodic Boundary Conditions and Slab Models | |
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Choosing k Points for Surface Calculations | |
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Classification of Surfaces by Miller Indices | |
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Surface Relaxation | |
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Calculation of Surface Energies | |
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Symmetric and Asymmetric Slab Models | |
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Surface Reconstruction | |
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Absorbates on Surfaces | |
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Accuracy of Adsorption Energies | |
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Effects of Surface Coverage | |
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Exercises | |
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References | |
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Further Reading | |
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Appendix Calculation Details | |
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DFT Calculations of Vibrational Frequencies | |
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Isolated Molecules | |
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Vibrations of a Collection of Atoms | |
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Molecules on Surfaces | |
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Zero-Point Energies | |
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Phonons and Delocalized Modes | |
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Exercises | |
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Reference | |
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Further Reading | |
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Appendix Calculation Details | |
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Calculating Rates of Chemical Processes Using Transition State Theory | |
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One-Dimensional Example | |
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Multidimensional Transition State Theory | |
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Finding Transition States | |
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Elastic Band Method | |
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Nudged Elastic Band Method | |
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Initializing NEB Calculations | |
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Finding the Right Transition States | |
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Connecting Individual Rates to Overall Dynamics | |
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Quantum Effects and Other Complications | |
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High Temperatures/Low Barriers | |
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Quantum Tunneling | |
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Zero-Point Energies | |
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Exercises | |
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Reference | |
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Further Reading | |
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Appendix Calculation Details | |
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Equilibrium Phase Diagrams from Ab Initio Thermodynamics | |
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Stability of Bulk Metal Oxides | |
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Examples Including Disorder-Configurational Entropy | |
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Stability of Metal and Metal Oxide Surfaces | |
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Multiple Chemical Potentials and Coupled Chemical Reactions | |
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Exercises | |
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References | |
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Further Reading | |
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Appendix Calculation Details | |
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Electronic Structure and Magnetic Properties | |
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Electronic Density of States | |
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Local Density of States and Atomic Charges | |
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Magnetism | |
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Exercises | |
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Further Reading | |
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Appendix Calculation Details | |
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Ab Initio Molecular Dynamics | |
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Classical Molecular Dynamics | |
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Molecular Dynamics with Constant Energy | |
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Molecular Dynamics in the Canonical Ensemble | |
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Practical Aspects of Classical Molecular Dynamics | |
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Ab Initio Molecular Dynamics | |
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Applications of Ab Initio Molecular Dynamics | |
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Exploring Structurally Complex Materials: Liquids and Amorphous Phases | |
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Exploring Complex Energy Surfaces | |
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Exercises | |
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References | |
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Further Reading | |
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Appendix Calculation Details | |
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Accuracy and Methods beyond "Standard" Calculations | |
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How Accurate Are DFT Calculations? | |
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Choosing a Functional | |
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Examples of Physical Accuracy | |
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Benchmark Calculations for Molecular Systems-Energy and Geometry | |
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Benchmark Calculations for Molecular Systems-Vibrational Frequencies | |
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Crystal Structures and Cohesive Energies | |
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Adsorption Energies and Bond Strengths | |
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DFT + X Methods for Improved Treatment of Electron Correlation | |
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Dispersion Interactions and DFT-D | |
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Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U | |
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Larger System Sizes with Linear Scaling Methods and Classical Force Fields | |
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Conclusion | |
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References | |
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Further Reading | |
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Index | |