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0 (hodnocen0 x )

BK

Hoboken : Wiley, A John Wiley & Sons, Inc., Publication, [2009]

xii, 238 stran : ilustrace ; 25 cm

ISBN 978-0-470-37317-0 (vázáno)

Obsahuje bibliografické odkazy a rejstřík

001462601

CONTENTS // Preface // 1 What Is Density Functional Theory? // 1.1 How to Approach This Book, 1 // 1.2 Examples of DFT in Action, 2 // 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis, 2 // 1.2.2 Embrittlement of Metals by Trace Impurities, 4 // 1.2.3 Materials Properties for Modeling Planetary Formation, // 1.3 The Schrödinger Equation, 7 // 1.4 Density Functional Theory—From Wave Functions to Electron Density, 10 // 1.5 Exchange-Correlation Functional, 14 // 1.6 The Quantum Chemistry Tourist, 16 // 1.6.1 Localized and Spatially Extended Functions, 16 // 1.6.2 Wave-Function-Based Methods, 18 // 1.6.3 Hartree-Fock Method, 19 // 1.6.4 Beyond Hartree-Fock, 23 // 1.7 What Can DFT Not Do?, 28 // 1 -8 Density Functional Theory in Other Fields, 30 1.9 How to Approach This Book (Revisited), 30 References, 31 Further Reading, 32 // vi CONTENTS // 2 DFT Calculations for Simple Solids 3 // 2.1 Periodic Structures, Supercells, and Lattice Parameters, 35 // 2.2 Face-Centered Cubic Materials, 39 // 2.3 Hexagonal Close-Packed Materials, 41 // 2.4 Crystal Structure Prediction, 43 // 2.5 Phase Transformations, 44 Exercises, 46 // Further Reading, 47 // Appendix Calculation Details, 47 // 3 Nuts and Bolts of DFT Calculations 4< // 3.1 Reciprocal Space and ? Points, 50 // 3.1.1 Plane Waves and the Brillouin Zone, 50 // 3.1.2 Integrals in ? Space, 53 // 3.1.3 Choosing k Points in the Brillouin Zone, 55 // 3.1.4 Metals—Special Cases in ? Space, 59 // 3.1.5 Summary of A: Space, 60 // 3.2 Energy

Cutoffs, 61 // 3.2.1 Pseudopotentials, 63 // 3.3 Numerical Optimization, 65 // 3.3.1 Optimization in One Dimension, 65 // 3.3.2 Optimization in More than One Dimension, 69 // 3.3.3 What Do 1 Really Need to Know about Optimization?, 73 // 3.4 DFT Total Energies—An Iterative Optimization Problem, 73 // 3.5 Geometry Optimization, 75 // 3.5.1 Internal Degrees of Freedom, 75 // 3.5.2 Geometry Optimization with Constrained Atoms, 78 // 3.5.3 Optimizing Supercell Volume and Shape, 78 Exercises, 79 // References, 80 // Further Reading, 80 // Appendix Calculation Details, 81 // 4 DFT Calculations for Surfaces of Solids 83 // 4.1 Importance of Surfaces, 83 // 4.2 Periodic Boundary Conditions and Slab Models, 84 // 4.3 Choosing ? Points for Surface Calculations, 87 // 4.4 Classification of Surfaces by Miller Indices, 88 // 4.5 Surface Relaxation, 94 // 4.6 Calculation of Surface Energies, 96 // CONTENTS vii // 4 7 Symmetric and Asymmetric Slab Models, 98 4 8 Surface Reconstruction, 100 4 9 Adsorbates on Surfaces, 103 ’ 4.9.1 Accuracy of Adsorption Energies, 106 // 4 10 Effects of Surface Coverage, 107 Exercises, 110 References, ? Further Reading, 111 Appendix Calculation Details, 112 // 5 DFT Calculations of Vibrational Frequencies 113 // 5.1 Isolated Molecu les, 114 // 5.2 Vibrations of a Collection of Atoms, 117 // 5.3 Molecules on Surfaces, 120 // 5.4 Zero-Point Energies, 122 // 5.5 Phonons and Delocalized Modes, 127 Exercises, 128 // Reference, 128 // Further Reading, 128 // Appendix

Calculation Details, 129 // 6 Calculating Rates of Chemical Processes Using // Transition State Theory 131 // 6.1 One-Dimensional Example, 132 // 6.2 Multidimensional Transition State Theory, 139 // 6.3 Finding Transition States, 142 // 6.3.1 Elastic Band Method, 144 // 6.3.2 Nudged Elastic Band Method, 145 // 6.3.3 Initializing NEB Calculations, 147 // 6.4 Finding the Right Transition States, 150 // 6.5 Connecting Individual Rates to Overall Dynamics, 153 // 6.6 Quantum Effects and Other Complications, 156 // 6.6.1 High Tcmpcratures/Lrow Barriers, 156 // 6.6.2 Quantum Tunneling, 157 // 6.6.3 Zero-Point Energies, 157 Exercises, 158 // Reference, 159 // Further Reading, 159 // Appendix Calculation Details, 160 // vili CONTENTS // 7 Equilibrium Phase Diagrams from Ab Initio Thermodynamics // 7.1 Stability of Bulk Metal Oxides, 164 // 7.1.1 Examples Including Disorder—Configurational Entropy, 169 // 7.2 Stability of Metal and Metal Oxide Surfaces, 172 // 7.3 Multiple Chemical Potentials and Coupled Chemical Reactions, 174 // Exercises, 175 // References, 176 // Further Reading, 176 // Appendix Calculation Details, 177 // 8 Electronic Structure and Magnetic Properties // 8.1 Electronic Density of States, 179 // 8.2 Local Density of States and Atomic Charges, 186 // 8.3 Magnetism, 188 Exercises, 190 Further Reading, 191 // Appendix Calculation Details, 192 // 9 Ab Initio Molecular Dynamics // 9.1 Classical Molecular Dynamics, 193 // 9.1.1 Molecular Dynamics with Constant Energy,

193 // 9.1.2 Molecular Dynamics in the Canonical Ensemble, 196 // 9.1.3 Practical Aspects of Classical Molecular Dynamics, 197 // 9.2 Ah Initio Molecular Dynamics, 198 // 9.3 Applications of Ab Initio Molecular Dynamics, 201 // 9.3.1 Exploring Structurally Complex Materials: Liquids and Amorphous Phases, 201 // 9.3.2 Exploring Complex Energy Surfaces, 204 Exercises, 207 // Reference, 207 // Further Reading, 207 // Appendix Calculation Details, 208 // CONTENTS ix // 10 Accuracy and Methods beyond “Standard” Calculations 209 // 10.1 How Accurate Are DFT Calculations?, 209 // 10.2 Choosing a Functional, 215 // lOJ Examples of Physical Accuracy, 220 // 10.3.1 Benchmark Calculations for Molecular Systems—Energy and Geometry, 220 // 10.3.2 Benchmark Calculations for Molecular Systems—Vibrational Frequencies, 221 // 10.3.3 Crystal Structures and Cohesive Energies, 222 // 10.3.4 Adsorption Energies and Bond Strengths, 223 ? 4 DFT+X Methods for Improved Treatment of Electron // Correlation, 224 // 10.4.1 Dispersion Interactions and DFT-D, 225 // 10.4.2 Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U, 227 // 10.5 Larger System Sizes with Linear Scaling Methods and Classical Force Fields, 229 // 10.6 Conclusion, 230 References, 231 Further Reading, 232 // Index // 235

(OCoLC)245025462