David S. Sholl & Janice A. Steckel 
Density Functional Theory 
A Practical Introduction

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.

O autorze

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.