DFT book, tutorials & videos

DFT book, tutorials & videos#

Book#

This book provides a basic introduction to density functional theory and is intended for senior undergraduates and first-year graduate students interested in the ab initio computational modeling of materials. Published in 2014, it has since been adopted across Materials Science, Mechanical Engineering, Physics, Applied Physics, Chemistry, Chemical Engineering, and Electrical and Computer Engineering departments. The presentation begins with elementary notions of quantum mechanics and gradually builds the foundations of DFT calculations for materials, without relying on advanced mathematical or physical formalisms. It serves as an accessible first exposure to DFT and offers insight into what can (and cannot) be achieved using density functional theory. The book is currently the standard textbook for PHY 392Q: Density Functional Theory in the Department of Physics at the University of Texas at Austin.

Hands-on tutorials#

As a complement to the book, which mostly focuses on the theoretical foundations of materials modeling using DFT, a set of hands-on tutorials based on Quantum ESPRESSO and used in PHY 392Q at UT Austin can be downloaded here. These tutorials were prepared for the LS6 supercomputer, so the initial setup may require adjustment when using other computing clusters.

Video lectures#

Some of the content of the book is covered in a series of short lectures delivered by the author at Cornell University, within the framework of the NSF PARADIM Materials Innovation Platform led by Darrell Schlom. The websites of these summer schools can be found here:

The videos below are from the 2016 school:

Lecture 1.1 Ab initio materials modeling