Density Functional Theory: Introduction and Applications

2022.10.05 André Schleife, University of Illinois Urbana-Champaign

To run the tool, DFT calculations with Quantum ESPRESSO, used in this presentation see: https://nanohub.org/tools/dftqe

This video is part of the Back to School Webinar Series on Teaching found at https://nanohub.org/groups/chem/live_...
Table of contents available below.

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.

Table of Contents:
00:00 Density Functional Theory: Introduction and Applications
01:12 Density Functional Theory: Introduction and Applications
03:01 Overview
04:08 Computational Material Science
05:34 Microscopic Scale: Quantum Mechanics
08:18 Microscopic Scale: Quantum Mechanics
10:50 Microscopic Scale: Quantum Mechanics
13:00 Microscopic Scale: Quantum Mechanics
15:55 Overview
16:00 Density Functional Theory: Formulation and Implementation
19:43 Question: Have we made an approximation yet?
20:10 Density Functional Theory: Formulation and Implementation
22:46 Question: Have we made an approximation yet?
23:59 Density Functional Theory: Formulation and Implementation
27:26 Overview
27:32 Density Functional Theory: Applications
28:59 Density Functional Theory: Applications
34:08 Example I: Total-energy calculations and convergence
41:43 Example II: Bulk modulus
47:03 Example III: Electronic band structure
53:01 Example III: Electronic band structure
56:36 Summary

This resource and related downloads can be found at: https://nanohub.org/resources/36633