Description
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.
About the Author
David S. Sholl leads the Transformational Decarbonization Initiative at the Oak Ridge National Laboratory and is a Professor of Chemical & Biomolecular Engineering at the Georgia Institute of Technology.
Janice A. Steckel is a Physical Scientist at the United States Department of Energy, National Energy Technology Laboratory in Pittsburgh, Pennsylvania.
Book Information
ISBN 9781119840862
Author David S. Sholl
Format Hardback
Page Count 224
Imprint John Wiley & Sons Inc
Publisher John Wiley & Sons Inc
Weight(grams) 544g
Dimensions(mm) 257mm * 183mm * 18mm
