Density Functional Theory: A Practical Introduction Copyright ©
2009 John Wiley & Sons, Inc. Author(s): David S. Sholl, Janice
A. Steckel Published Online: 11 AUG 2009 Print ISBN:
9780470373170 Online ISBN: 9780470447710 About this Book About
The Product Demonstrates how anyone in math, science, and
engineering can master DFT calculations Density functional
theory (DFT) is one of the most frequently used computational
tools for studying and predicting the properties of isolated
molecules, bulk solids, and material interfaces, including
surfaces. Although the theoretical underpinnings of DFT are
quite complicated, this book demonstrates that the basic
concepts underlying the calculations are simple enough to be
understood by anyone with a background in chemistry, physics,
engineering, or mathematics. The authors show how the widespread
availability of powerful DFT codes makes it possible for
students and researchers to apply this important computational
technique to a broad range of fundamental and applied pro