Sholl / Steckel Density Functional Theory

A Practical Introduction
1. Auflage 2011
ISBN: 978-1-118-21104-5
Verlag: John Wiley & Sons
Format: EPUB
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 256 Seiten, E-Book

Demonstrates how anyone in math, science, and engineering canmaster DFT calculations
Density functional theory (DFT) is one of the most frequentlyused computational tools for studying and predicting the propertiesof isolated molecules, bulk solids, and material interfaces,including surfaces. Although the theoretical underpinnings of DFTare quite complicated, this book demonstrates that the basicconcepts underlying the calculations are simple enough to beunderstood by anyone with a background in chemistry, physics,engineering, or mathematics. The authors show how the widespreadavailability of powerful DFT codes makes it possible for studentsand researchers to apply this important computational technique toa broad range of fundamental and applied problems.
Density Functional Theory: A Practical Introductionoffers a concise, easy-to-follow introduction to the key conceptsand practical applications of DFT, focusing on plane-wave DFT. Theauthors have many years of experience introducing DFT to studentsfrom a variety of backgrounds. The book therefore offers severalfeatures that have proven to be helpful in enabling students tomaster the subject, including:
* Problem sets in each chapter that give readers the opportunityto test their knowledge by performing their own calculations
* Worked examples that demonstrate how DFT calculations are usedto solve real-world problems
* Further readings listed in each chapter enabling readers toinvestigate specific topics in greater depth
This text is written at a level suitable for individuals from avariety of scientific, mathematical, and engineering backgrounds.No previous experience working with DFT calculations is needed.

Autoren/Hrsg.

Sholl, David

Sholl, David S.

Steckel, Janice A

Inhaltsverzeichnis

Chapter 1: What is Density Functional Theory?
1.1 How To Approach This Book.
1.2 Examples of DFT in Action.
1.3 The Schrödinger Equation.
1.4 Density Functional Theory - From Wavefunctions to ElectronDensity.
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 VibrationalFrequencies.
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 UsingTransition 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 InitioThermodynamics.
7.1 Stability of Bulk Metal Oxides.
7.2 Stability of Metal and Metal Oxide Surfaces.
7.3 Multiple Chemical Potentials and Coupled ChemicalPotentials.
Chapter 8: Electronic Structure and MagneticProperties.
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 ElectronCorrelations.
10.5 Large System Sizes With Linear Scaling Methods andClassical Forcefields.
10.6 Conclusion.

Über Autor(innen)

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