Density Functional Theory

A Practical Introduction

David S. Sholl, Janice A. Steckel

• Publisher: Wiley
• Year: 2022
• Print ISBN: 9781119840862
• eBook ISBN: 9781119840886
• Edition: 2
• Topic: Physical Sciences
• Subtopic: Physics
• Index: Physics

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.

Table of contents

• Cover
• Table of Contents
• Title Page
• Copyright Page
• Preface to the Second Edition
• Preface to First Edition
• About the Companion Website
• 1 What is Density Functional Theory?
• 2 DFT Calculations for Simple Solids
• 3 Nuts and Bolts of DFT Calculations
• 4 Accuracy of DFT Calculations
• 5 DFT Calculations for Surfaces of Solids
• 6 DFT Calculations of Vibrational Frequencies
• 7 Calculating Rates of Chemical Processes Using Transition State Theory
• 8 Predicting Equilibrium Phase Diagrams and Electrochemistry Using Open Ensemble Methods
• 9 Electronic Structure and Magnetic Properties
• 10 Ab Initio Molecular Dynamics
• 11 Methods Beyond “Standard” Calculations
• Index
• End User License Agreement