Density Functional Theory: A Practical Introductio n, 2nd Edition

The textbook offers a concise, easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT), focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds, including physics, chemistry and materials science. The new edition retains the successful concept of the first edition by striking a balance between brevity and detail, making it possible for the readers to digest the text in its entirety.

The 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