Density Functional Theory
A Practical Introduction
David S. Sholl,Janice A. Steckel
- English
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Density Functional Theory
A Practical Introduction
David S. Sholl,Janice A. Steckel
Über dieses Buch
Density Functional Theory
A concise and rigorous introduction to the applications of DFT calculations
In the newly revised second edition of Density Functional Theory: A Practical Introduction, 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.
This new edition:
- Discusses in more detail the accuracy of DFT calculations and the choice of functionals
- Adds an overview of the wide range of available DFT codes
- Contains more examples on the use of DFT for high throughput materials calculations
- Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry
- Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT
Perfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.
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Information
Inhaltsverzeichnis
- Cover
- Table of Contents
- Title Page
- Copyright Page
- Preface to the Second Edition
- Preface to First Edition
- About the Companion Website
- 1 What is Density Functional Theory?
- 2 DFT Calculations for Simple Solids
- 3 Nuts and Bolts of DFT Calculations
- 4 Accuracy of DFT Calculations
- 5 DFT Calculations for Surfaces of Solids
- 6 DFT Calculations of Vibrational Frequencies
- 7 Calculating Rates of Chemical Processes Using Transition State Theory
- 8 Predicting Equilibrium Phase Diagrams and Electrochemistry Using Open Ensemble Methods
- 9 Electronic Structure and Magnetic Properties
- 10 Ab Initio Molecular Dynamics
- 11 Methods Beyond “Standard” Calculations
- Index
- End User License Agreement