Density Functional Theory: A Practical Introduction

by David Sholl, Janice A. Steckel

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 problems. Density Functional A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.

Genres: Physics, Science, Chemistry, Nonfiction

238 pages, Hardcover

First published January 1, 2009

Reviews

[Nattapon Chotsisuparat · Rating 5 out of 5]

Density Functional Theory A Practical Introduction by David S. Sholl and Janice A. Steckel. I got the 1st edition and I love it. If you are a researcher who uses VASP or Quantum ESPRESSO or programs based on DFT, this book is like a bible for DFT. DFT is powerful because it transforms the many body problem into an electron density. If you want to understand the concepts behind program such as VASP, you should first understand DFT and this book teaches it very well. It starts with the Schrodinger equation, the Hartree–Fock method, etc., so you will be able to understand concepts such as band structure, relaxation, adsorption energy, phonon dispersion, density of states and AIMD. It's a Bible of DFT.

[Max Huang · Rating 5 out of 5]

The best intro to DFT book out there, though the print can be a bit straining on the eyes. I'm giving it a 5 to help boost the average reviews :)

[Yu Mao · Rating 5 out of 5]

Excellent introductory material for chemistry students to know the general framework and basic applications of Density Functional Theory.

The book is well written by plain English, easy to understand.