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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