Density Functional Theory - A Practical Introduction, 2nd Edition

The second edition of Density Functional Theory: A Practical Introduction provides 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. It discusses the accuracy of DFT calculations, the choice of functionals, and the use of DFT for high throughput materials calculations. It is ideal for graduate students and postdoctoral candidates in physics and engineering, and will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.

Format: Hardback
Length: 224 pages
Publication date: 19 December 2022
Publisher: John Wiley and Sons Ltd

Density Functional Theory (DFT) is a powerful tool in quantum chemistry that allows us to calculate the electronic structure and properties of molecules and materials. In this comprehensive and updated second edition, the authors provide a concise and accessible introduction to the key concepts and practical applications of DFT, with a particular focus on plane-wave DFT. With decades of experience in the field, the authors offer a balanced approach between accessibility and rigor, making the text highly digestible for students from a wide range of backgrounds.

The new edition of Density Functional Theory: A Practical Introduction includes:

Detailed discussions on the accuracy of DFT calculations and the choice of functionals.
An overview of the wide range of available DFT codes.
More examples on the use of DFT for high-throughput materials calculations.
Emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry.
Significant expansion to cover calculation beyond standard DFT, such as dispersion-corrected DFT, DFT+U, and time-dependent DFT.

This book is ideal for graduate students and postdoctoral candidates in physics and engineering, as well as researchers and practitioners in chemistry, materials science, and mechanical engineering. It will serve as a valuable resource for anyone seeking to understand and apply DFT in their research.

Weight: 594g
Dimension: 185 x 263 x 19 (mm)
ISBN-13: 9781119840862