Official Course Description
Density functional theory (DFT) is one of the most frequently used
computational tools for studying and predicting the properties of
isolated molecules, bulk solids, and material interfaces, including
surfaces.
In this lecture the basic theoretical underpinnings and concepts underlying DFT calculations are introduced.
Practical applications of DFT are discussed and hands-on training is provided
using the open-source code GPAW.
The
course is well-suited for students of materials science, physics and
chemistry who want to use DFT in their work, but who do not require
extensive knowledge of theory and mathematical details.
Literature
- https://wiki.fysik.dtu.dk/gpaw/index.html
- Kohanoff, Electronic structure calculations for solids and molecules
- Koch/Holthausen, A chemist's guide to denisty functional theory
- D. Sholl, J. A. Steckel, "Density Functional Theory: A Practical Introduction", Wiley 2009
Requirements
Background in materials science, physics or chemistry on the bachelor level.
Expected number of participants
10
Online Offerings
moodle
- Lehrende: Karsten Albe
- Lehrende: Delwin Perera
- Lehrende: Jochen Rohrer