{"product_id":"density-functional-theory-9781119840862","title":"Density Functional Theory","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cb\u003eDensity Functional Theory\u003c\/b\u003e \u003cp\u003e\u003cb\u003eA concise and rigorous introduction to the applications of DFT calculations\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003eIn the newly revised second edition of \u003ci\u003eDensity Functional Theory: A Practical Introduction\u003c\/i\u003e, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. \u003c\/p\u003e\u003cp\u003eThis new edition: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003e Discusses in more detail the accuracy of DFT calculations and the choice of functionals\u003c\/li\u003e \u003cli\u003e Adds an overview of the wide range of available DFT codes\u003c\/li\u003e \u003cli\u003e Contains more examples on the use of DFT for high throughput materials calculations\u003c\/li\u003e \u003cli\u003e Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in el\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cp\u003e1 What Is Density Functional Theory?\u003c\/p\u003e \u003cp\u003e1.1 How to Approach This Book\u003c\/p\u003e \u003cp\u003e1.2 Examples of DFT in Action\u003c\/p\u003e \u003cp\u003e1.2.1 Ammonia Synthesis by Heterogeneous Catalysis\u003c\/p\u003e \u003cp\u003e1.2.2 Embrittlement of Metals by Trace Impurities\u003c\/p\u003e \u003cp\u003e1.2.3 Materials Properties for Modeling Planetary Formation\u003c\/p\u003e \u003cp\u003e1.2.4 High Throughput\/Big Data Case Study\u003c\/p\u003e \u003cp\u003e1.3 The Schrödinger Equation\u003c\/p\u003e \u003cp\u003e1.4 Density Functional Theory—From Wave Functions to Electron Density\u003c\/p\u003e \u003cp\u003e1.5 Exchange– Correlation Functional\u003c\/p\u003e \u003cp\u003e1.6 The Quantum Chemistry Tourist\u003c\/p\u003e \u003cp\u003e1.6.1 Localized and Spatially Extended Functions\u003c\/p\u003e \u003cp\u003e1.6.2 Wave-Function-Based Methods\u003c\/p\u003e \u003cp\u003e1.6.3 Hartree– Fock Method\u003c\/p\u003e \u003cp\u003e1.6.4 Beyond Hartree–Fock\u003c\/p\u003e \u003cp\u003e1.7 What Can DFT Not Do?\u003c\/p\u003e \u003cp\u003e1.8 Which DFT Code Should I Use?\u003c\/p\u003e \u003cp\u003e1.9 Density Functional Theory in Other Fields\u003c\/p\u003e \u003cp\u003e1.10 How to Approach This Book\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e2 DFT Calculations for Simple Solids\u003c\/p\u003e \u003cp\u003e2.1 Periodic Structures, Supercells, and Lattice Parameters\u003c\/p\u003e \u003cp\u003e2.2 Face-Centered Cubic Materials\u003c\/p\u003e \u003cp\u003e2.3 Hexagonal Close-Packed Materials\u003c\/p\u003e \u003cp\u003e2.4 Crystal Structure Prediction\u003c\/p\u003e \u003cp\u003e2.5 Phase Transformations\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e3 Nuts and Bolts of DFT Calculations\u003c\/p\u003e \u003cp\u003e3.1 Reciprocal Space and k Points\u003c\/p\u003e \u003cp\u003e3.1.1 Plane Waves and the Brillouin Zone\u003c\/p\u003e \u003cp\u003e3.1.2 Integrals in k Space\u003c\/p\u003e \u003cp\u003e3.1.3 Choosing k Points in the Brillouin Zone\u003c\/p\u003e \u003cp\u003e3.1.4 Metals—Special Cases in k Space; DFT+U\u003c\/p\u003e \u003cp\u003e3.1.5 Summary of k Space\u003c\/p\u003e \u003cp\u003e3.2 Energy Cutoffs\u003c\/p\u003e \u003cp\u003e3.2.1 Pseudopotentials\u003c\/p\u003e \u003cp\u003e3.3 Numerical Optimization\u003c\/p\u003e \u003cp\u003e3.3.1 Optimization in One Dimension\u003c\/p\u003e \u003cp\u003e3.3.2 Optimization in More than One Dimension\u003c\/p\u003e \u003cp\u003e3.3.3 What Do I Really Need to Know about Optimization?\u003c\/p\u003e \u003cp\u003e3.4 DFT Total Energies—An Iterative Optimization Problem\u003c\/p\u003e \u003cp\u003e3.5 Geometry Optimization\u003c\/p\u003e \u003cp\u003e3.5.1 Internal Degrees of Freedom\u003c\/p\u003e \u003cp\u003e3.5.2 Geometry Optimization with Constrained Atoms\u003c\/p\u003e \u003cp\u003e3.5.3 Optimizing Supercell Volume and Shape\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e4 Thinking About Accuracy and Choosing Functionals for DFT Calculations\u003c\/p\u003e \u003cp\u003e4.1 How Accurate Are DFT Calculations?\u003c\/p\u003e \u003cp\u003e4.2 Choosing a Functional\u003c\/p\u003e \u003cp\u003e4.3 Examples of Physical Accuracy\u003c\/p\u003e \u003cp\u003e4.3.1 Benchmark Calculations for Molecular Systems—Energy and Geometry\u003c\/p\u003e \u003cp\u003e4.3.2 Benchmark Calculations for Molecular Systems—Vibrational Frequencies\u003c\/p\u003e \u003cp\u003e4.3.3 Crystal Structures and Cohesive Energies\u003c\/p\u003e \u003cp\u003e4.3.4 Adsorption Energies and Bond Strengths\u003c\/p\u003e \u003cp\u003e4.4 How to Use the Rest of this Book\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e5 DFT Calculations for Surfaces of Solids and Interfaces in Crystals\u003c\/p\u003e \u003cp\u003e5.1 Importance of Surfaces\u003c\/p\u003e \u003cp\u003e5.2 Periodic Boundary Conditions and Slab Models\u003c\/p\u003e \u003cp\u003e5.3 Choosing k Points for Surface Calculations\u003c\/p\u003e \u003cp\u003e5.4 Classification of Surfaces by Miller Indices\u003c\/p\u003e \u003cp\u003e5.5 Surface Relaxation\u003c\/p\u003e \u003cp\u003e5.6 Calculation of Surface Energies\u003c\/p\u003e \u003cp\u003e5.7 Symmetric and Asymmetric Slab Models\u003c\/p\u003e \u003cp\u003e5.8 Surface Reconstruction\u003c\/p\u003e \u003cp\u003e5.9 Adsorbates on Surfaces\u003c\/p\u003e \u003cp\u003e5.9.1 Accuracy of Adsorption Energies\u003c\/p\u003e \u003cp\u003e5.10 Effects of Surface Coverage\u003c\/p\u003e \u003cp\u003e5.11 Grain Boundaries in Solids\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e6 DFT Calculations of Vibrational Frequencies\u003c\/p\u003e \u003cp\u003e6.1 Isolated Molecules\u003c\/p\u003e \u003cp\u003e6.2 Vibrations of a Collection of Atoms\u003c\/p\u003e \u003cp\u003e6.3 Molecules on Surfaces\u003c\/p\u003e \u003cp\u003e6.4 Zero-Point Energies\u003c\/p\u003e \u003cp\u003e6.5 Phonons and Delocalized Modes\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e7 Calculating Rates of Chemical Processes Using Transition State Theory\u003c\/p\u003e \u003cp\u003e7.1 One-Dimensional Example\u003c\/p\u003e \u003cp\u003e7.2 Multidimensional Transition State Theory\u003c\/p\u003e \u003cp\u003e7.3 Finding Transition States\u003c\/p\u003e \u003cp\u003e7.3.1 Elastic Band Method\u003c\/p\u003e \u003cp\u003e7.3.2 Nudged Elastic Band Method and the Dimer Method\u003c\/p\u003e \u003cp\u003e7.3.3 Initializing NEB Calculations\u003c\/p\u003e \u003cp\u003e7.4 Finding the Right Transition States\u003c\/p\u003e \u003cp\u003e7.5 Connecting Individual Rates to Overall Dynamics\u003c\/p\u003e \u003cp\u003e7.6 Quantum Effects and Other Complications\u003c\/p\u003e \u003cp\u003e7.6.1 High Temperatures\/Low Barriers\u003c\/p\u003e \u003cp\u003e7.6.2 Quantum Tunneling\u003c\/p\u003e \u003cp\u003e7.6.3 Zero-Point Energies\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e8 Equilibrium Phase Diagrams and Electrochemistry with Open Ensemble Methods\u003c\/p\u003e \u003cp\u003e8.1 Stability of Bulk Metal Oxides\u003c\/p\u003e \u003cp\u003e8.1.1 Examples Including Disorder—Configurational Entropy\u003c\/p\u003e \u003cp\u003e8.2 Stability of Metal and Metal Oxide Surfaces\u003c\/p\u003e \u003cp\u003e8.3 Multiple Chemical Potentials and Coupled Chemical Reactions\u003c\/p\u003e \u003cp\u003e8.4 DFT for Electrochemistry\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e9 Electronic Structure and Magnetic Properties\u003c\/p\u003e \u003cp\u003e9.1 Electronic Density of States\u003c\/p\u003e \u003cp\u003e9.2 Local Density of States and Atomic Charges\u003c\/p\u003e \u003cp\u003e9.3 Magnetism\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e10 Ab Initio Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.1 Classical Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.1.1 Molecular Dynamics with Constant Energy\u003c\/p\u003e \u003cp\u003e10.1.2 Molecular Dynamics in the Canonical Ensemble\u003c\/p\u003e \u003cp\u003e10.1.3 Practical Aspects of Classical Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.2 Ab Initio Molecular Dynamics: Gaussian Basis Sets in Non-Plane Wave Codes\u003c\/p\u003e \u003cp\u003e10.3 Applications of Ab Initio Molecular Dynamics\u003c\/p\u003e \u003cp\u003e10.3.1 Exploring Structurally Complex Materials: Liquids and Amorphous Phases\u003c\/p\u003e \u003cp\u003e10.3.2 Exploring Complex Energy Surfaces\u003c\/p\u003e \u003cp\u003e10.4 Time-Dependent Density Functional Theory\u003c\/p\u003e \u003cp\u003eExercises\u003c\/p\u003e \u003cp\u003eAppendix: Calculation Details\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e \u003cp\u003e11 Methods beyond “Standard” Calculations\u003c\/p\u003e \u003cp\u003e11.1 Choosing a Functional (Revisited)\u003c\/p\u003e \u003cp\u003e11.2 Estimating Uncertainties in DFT Results Using the BEEF Approach\u003c\/p\u003e \u003cp\u003e11.3 DFT+X Methods for Improved Treatment of Electron Correlation\u003c\/p\u003e \u003cp\u003e11.3.1 Dispersion Interactions and DFT-D and D2, D3, TS methods\u003c\/p\u003e \u003cp\u003e11.4 Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U\u003c\/p\u003e \u003cp\u003e11.5 RPA\u003c\/p\u003e \u003cp\u003e11.6 Larger System Sizes with Linear Scaling Methods and Classical Force Fields\u003c\/p\u003e \u003cp\u003e11.7 Conclusion\u003c\/p\u003e\n\u003c\/li\u003e\n\u003c\/ul\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default 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