Density-functional theory (DFT) derives from the fundamental laws of quantum mechanics and describes the behavior of electrons - the glue that holds all matter together. Understanding the behavior of electrons therefore means understanding matter. DFT is a theoretical concept that has been turned into a computational tool with enormous success in physics, chemistry and materials science. DFT provides a parameter-free description of materials on the atomic scale and can be used to predict materials properties. This course will cover the basics of DFT and will teach the practical aspects of performing DFT calculations in hands-on tutorial sessions.
The course is for students who have completed their Bachelor's degree.
5 ECR are awarded for the course.
- Basic principles of computational materials modelling and density-functional theory
- How to use DFT in computational materials modelling
- Basic familiarity with the DFT software package FHI-aims
- The exchange-correlation functional
- Equilibrium structures of materials (e.g., molecules, solids, surfaces)
- Elastic properties of materials
- Thermodynamics (e.g., free energy, phase diagrams)
- Vibrations, phonons and vibrational spectroscopy
- Band structures and photo-electron spectroscopy
- Dielectric function and optical spectra
- Strengths and limitations of DFT
Course structure and workload
Period 1 (9.9.-18.10.)
- 2 h lectures (Mondays)
- 4h practical hands-on computer labs (Wednesdays)
Period 2 (28.10.-6.12.)
- Project work
- 3 contact sessions (project checkpoints)
After completion of the course you
- have developed an understanding of DFT-based materials modelling.
- are familiar with the FHI-aims DFT software package.
- can solve simple physics, chemistry and material science problems with DFT.
- can follow a presentation (e.g. conference or seminar) on DFT results.
- can plan, execute, document and present a small research project.
- can give peer feedback.