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.
Density Functional Theory: A Practical Introduction offers a
concise, easy-to-follow introduction to the key concepts and
practical applications of DFT, focusing on plane-wave DFT. The
authors have many years of experience introducing DFT to students
from a variety of backgrounds. The book therefore offers several
features that have proven to be helpful in enabling students to
master the subject, including:
Problem sets in each chapter that give readers the opportunity to
test their knowledge by performing their own calculations
Worked examples that demonstrate how DFT calculations are used to
solve real-world problems
Further readings listed in each chapter enabling readers to
investigate specific topics in greater depth
This text is written at a level suitable for individuals from a
variety of scientific, mathematical, and engineering backgrounds.
No previous experience working with DFT calculations is needed.
關於作者：
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.
目錄：
Chapter 1: What is Density Functional Theory?
1.1 How To Approach This Book.
1.2 Examples of DFT in Action.
1.3 The Schr?dinger Equation.
1.4 Density Functional Theory - From Wavefunctions to Electron
Density.
1.5 The Exchange-Correlation Functional.
1.6 The Quantum Chemistry Tourist.
1.7 What Can’t DFT Do?.
1.8 Density Functional Theory in Other Fields.
1.9 How To Approach This Book Revisited.
Chapter 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.
Chapter 3: Nuts and Bolts of DFT Calculations.
3.1 Reciprocal Space and k-points.
3.2 Energy Cutoffs.
3.3 Numerical Optimization.
3.4 DFT Total Energies - An Iterative Optimization Problem.
3.5 Geometry Optimization.
Chapter 4: DFT Calculations for Surfaces of Solids.
4.1 Why Surfaces Are Important.
4.2 Periodic Boundary Conditions and Slab Models.
4.3 Choosing k-points for Surface Calculations.
4.4 Classification of Surfaces by Miller Indices.
4.5 Surface Relaxation.
4.6 Calculation of Surface Energies.
4.7 Symmetric and Asymmetric Slab Models.
4.8 Surface Reconstruction.
4.9 Adsorbates on Surfaces.
4.10 Effects of Surface Coverage.
Chapter 5: DFT Calculations of Vibrational Frequencies.
5.1 Isolated Molecules.
5.2 Vibrations of Collections of Atoms.
5.3 Molecules on Surfaces.
5.4 Zero Point Energies.
5.5 Phonons and Delocalized Modes.
Chapter 6: Calculating Rates of Chemical Processes Using Transition
State Theory.
6.1 A One-Dimensional Example.
6.2 Multi-dimensional Transition State Theory.
6.3 Finding Transition States.
6.4 Finding the Right Transition State.
6.5 Connecting Individual Rates to Overall Dynamics.
6.6 Quantum Effects and Other Complications.
Chapter 7: Equilibrium Phase Diagrams From Ab Initio
Thermodynamics.
7.1 Stability of Bulk Metal Oxides.
7.2 Stability of Metal and Metal Oxide Surfaces.
7.3 Multiple Chemical Potentials and Coupled Chemical
Potentials.
Chapter 8: Electronic Structure and Magnetic Properties.
8.1 Electronic Density of States.
8.2 Local DOS and Atomic Charges.
8.3 Magnetism.
Chapter 9: Ab Initio Molecular Dynamics.
9.1 Classical Molecular Dynamics.
9.2 Ab Initio Molecular Dynamics.
9.3 Applications of Ab Initio Molecular Dynamics.
Chapter 10: Accuracy and Methods Beyond "Standard"
Calculations.
10.1 How Accurate Are DFT Calculations?
10.2 Choosing A Functional.
10.3 Examples of Physical Accuracy.
10.4 DFT+X Methods for Improved Treatment of Electron
Correlations.
10.5 Large System Sizes With Linear Scaling Methods and Classical
Forcefields.
10.6 Conclusion.
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