Density Functional Theory: A Practical Introduction

by David S. Sholl, Janice A. Steckel

Density Functional Theory A concise and rigorous introduction to the applications of DFT calculations

In the newly revised second edition of Density Functional 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

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 A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.

Genres: Physics, Science, Chemistry, Nonfiction

209 pages, Kindle Edition

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.