A gentle introduction to DFT calculations - April 2020
Three conversations on the theory and the practice of DFT calculations, April 15-17th, 2020.
Day 1: Density-functional theory
Date: April 15, 2020
Description: An introduction to electronic-structure methods and in particular density-functional theory. Suitable for everyone that wants to learn what DFT is.
Day 2: Density-functional practice
Date: April 16, 2020
Description: An introduction to calculations using the total energy, planewaves, pseudopotential method. Suitable for everyone that wants to learn how to perform a DFT calculation. A self-learning handout and a virtual machine with pre-installed open-source quantum-simulation codes are also available - we'll use Quantum ESPRESSO. (Note: annotated slides are not available.)
Day 3: The frontiers and the challenges
Date: April 17, 2020
Description: An introduction to the properties that can be calculated with DFT, their accuracy, and the practical or conceptual limitations for such calculations. Suitable for everyone that wants to learn what can, or cannot, be done with DFT. Will also answer the perennial question “Why is DFT like Tinder?”.