David's Book

Density Functional Theory: A Practical Introduction

David S. Sholl and Janice A. Steckel

John Wiley & Sons, Hoboken, NJ
ISBN 978-0-470-37317-0

"Density Functional Theory: A Practical Introduction" was published in 2009 and is available from Wiley and online book sellers. This book, co-authored by David Sholl and Janice Steckel (NETL) provides a hands-on introduction to the use of plane-wave DFT calculations for solids, interfaces, and molecules. DFT calculations have become an invaluable tool in many areas of physics, materials science, chemistry, chemical engineering, and other technical fields.

This book gives the first concise introduction to DFT methods suitable for:

Students intending to use DFT in their research
Experimentalists who need to be able to understand DFT calculations performed by others

Topics covered include:

Crystal structures of solids
Surface properties of solids
Rates of chemical processes
Ab initio thermodynamics
Magnetic properties
Ab initio Molecular Dynamics
Convergence and accuracy in DFT

Exercises are provided in each topic to aid new researchers to rapidly apply DFT calculations to a broad range of physical problems. More information, including the full table of contents and a sample chapter is available from www.wiley.com.