Density Functional Theory: Introduction and Applications

Explore the fundamentals and applications of Density Functional Theory (DFT) in this comprehensive webinar presented by Dr. André Schleife from the University of Illinois Urbana-Champaign. Learn about the principles of DFT as a first-principles electronic structure framework for describing the ground-state of electrons, and its role as a foundation for more advanced methods. Discover how to use Quantum Espresso on nanoHUB to perform practical calculations, including electronic structure, densities of state, total energies, and bulk modulus for various materials. The webinar covers topics such as computational materials science, quantum mechanics at the microscopic scale, DFT formulation and implementation, and real-world applications. Engage with hands-on examples demonstrating total-energy calculations, convergence studies, bulk modulus determination, and electronic band structure analysis. This informative session is part of the Back to School Webinar Series on Teaching and provides valuable insights for researchers, students, and professionals interested in computational materials science and electronic structure calculations.

Density Functional Theory: Introduction and Applications
Density Functional Theory: Introduction and Applications
Overview
Computational Material Science
Microscopic Scale: Quantum Mechanics
Microscopic Scale: Quantum Mechanics
Microscopic Scale: Quantum Mechanics
Microscopic Scale: Quantum Mechanics
Overview
Density Functional Theory: Formulation and Implementation
Question: Have we made an approximation yet?
Density Functional Theory: Formulation and Implementation
Question: Have we made an approximation yet?
Density Functional Theory: Formulation and Implementation
Overview
Density Functional Theory: Applications
Density Functional Theory: Applications
Example I: Total-energy calculations and convergence
Example II: Bulk modulus
Example III: Electronic band structure
Example III: Electronic band structure
Summary