Density Functional Theory: Introduction and Applications

Date and Time

October 5, 2022; 1:30 - 2:45 PM EDT

Presenter

André Schleife, Ph.D., Associate Professor at University of Illinois at Urbana-Champaign

Abstract

Density Functional Theory (DFT) is a successful and widespread first-principles electronic structure framework that describes the ground-state of electrons in a way that is oftentimes in very good agreement with experiment. DFT also functions as a starting point for more accurate methods such as many-body perturbation theory. In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.

Presenter Bio:

André Schleife is a Blue Waters Associate Professor in Materials Science and Engineering. He obtained his Diploma and Ph.D. at Friedrich-Schiller-University in Jena, Germany for theoretical and computational work on transparent conducting oxides. He then worked as a Postdoctoral Researcher at Lawrence Livermore National Laboratory on non-adiabatic electron-ion dynamics. He received the NSF CAREER award, the ONR YIP award, and was an ACS PRF doctoral new investigator. André is editor for a journal and actively organizes national and international schools, workshops, and tutorials to advance the community around cutting-edge first-principles simulations of materials.

For more information and future recordings, visit the nanoHUB Materials Science Group. Register soon as seats are limited. 

We hope to see you there!

Materials Science

1. materials
2. materials science
3. tool:dftqe