Density Functional Theory A Practical Introduction

ISBN-10: 0470373172
ISBN-13: 9780470373170
Edition: 2009
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Description: Density functional theory (DFT) has become one of the most frequently used computational tools for studying the properties of solids and surfaces. And although the theoretical and mathematical underpinnings of DFT are quite complicated, the basic  More...

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Book details

Copyright year: 2009
Publisher: John Wiley & Sons, Incorporated
Publication date: 4/13/2009
Binding: Hardcover
Pages: 252
Size: 6.25" wide x 9.50" long x 0.75" tall
Weight: 1.188
Language: English

Density functional theory (DFT) has become one of the most frequently used computational tools for studying the properties of solids and surfaces. And although the theoretical and mathematical underpinnings of DFT are quite complicated, the basic concepts that allow calculations to be performed accurately are simple enough to be understood by anyone with a background in chemistry, physics, engineering or mathematics. Furthermore, the many user-friendly codes that have been created in the past several years have made it even easier for the inexperienced student or researcher to be able to use this important computational technique. This book provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals (from a variety of scientific backgrounds) whom have never performed DFT calculations before. Inclusion of worked examples and problems sets will test the reader's ability to apply what they've learned in order to perform accurate calculations on their own.

David S. Sholl is a Professor of Chemical & Biomolecular Engineering at the Georgia Institute of Technology, where he holds the Michael Tennenbaum Family Chair and is a GRA Eminent Scholar in Energy Sustainability.Janice A. Steckel is a Physical Scientist at the U.S. Department of Energy, National Energy Technology Laboratory in Pittsburgh, Pennsylvania.

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

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