Credits: 5

Schedule: 09.09.2019 - 04.12.2019

Teaching Period (valid 01.08.2018-31.07.2020): 

I-II Autumn

In odd years (2019, 2021, etc.) Density-Functional Theory for Practitioners

In even years (2018, 2020, etc.) Density-Functional Theory for Experts

Learning Outcomes (valid 01.08.2018-31.07.2020): 

After completion of the course the students have developed an understanding of density-functional-theory (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.

Content (valid 01.08.2018-31.07.2020): 

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

Assessment Methods and Criteria (valid 01.08.2018-31.07.2020): 

The course is passed when at least 80% of the lab classes and the project have been completed.

Workload (valid 01.08.2018-31.07.2020): 

period I: 6 x 2h lectures, 6 x 4h computer lab;

period II: 78h project work

Study Material (valid 01.08.2018-31.07.2020): 

Atomistic Computer Simulations - A Practical Guide, by V. Brazdova and D. R. Bowler, Materials Modelling using Density Functional Theory, by F. Giustino

Course Homepage (valid 01.08.2018-31.07.2020):

Prerequisites (valid 01.08.2018-31.07.2020): 

Density-Functional Theory for Practitioners (or equivalent) is a prerequisite for the Density-Functional Theory for Experts course

Grading Scale (valid 01.08.2018-31.07.2020): 


Registration for Courses (valid 01.08.2018-31.07.2020): 



Registration and further information