Please note! Course description is confirmed for two academic years (1.8.2018-31.7.2020), which means that in general, e.g. Learning outcomes, assessment methods and key content stays unchanged. However, via course syllabus, it is possible to specify or change the course execution in each realization of the course, such as how the contact sessions are organized, assessment methods weighted or materials used.
LEARNING OUTCOMES
After completion of the course the students have
- have a good understanding of DFT-based materials modelling.
- are familiar with the strengths and limitations of DFT.
- are an advanced user of the FHI-aims DFT software package.
- can use DFT software in a high-performance computing environment.
- can solve 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 computational research project.
- can give peer feedback.
Credits: 5
Schedule: 07.09.2020 - 02.12.2020
Teacher in charge (valid 01.08.2020-31.07.2022): Patrick Rinke
Teacher in charge (applies in this implementation): Patrick Rinke
Contact information for the course (applies in this implementation):
CEFR level (applies in this implementation):
Language of instruction and studies (valid 01.08.2020-31.07.2022):
Teaching language: English
Languages of study attainment: English
CONTENT, ASSESSMENT AND WORKLOAD
Content
Valid 01.08.2020-31.07.2022:
- Theoretical foundations of density-functional theory (DFT)
- Hierarchy of exchange-correlation functionals
- Strengths and limitations of DFT
- Beyond DFT schemes for e.g. describing excitations
- DFT in computational materials modelling and chemistry
- Expert usage of the DFT software package FHI-aims
- High-performance computing environments
- Numerical aspects (e.g. density mixing, optimization schemes)
- Advanced modelling concepts (e.g. supercell concept, repeated slab approach)
- Equilibrium structures of materials (e.g., molecules, solids, surfaces)
- Elastic properties of materials
- Magnetic properties of materials
- Thermodynamics (e.g., free energy, phase diagrams)
- Vibrations, phonons and vibrational spectroscopy
- Band structures, excitation energies and photo-electron spectroscopy
- Dielectric function and optical spectra
- Point defects in materials
- Properties of surfaces and interfaces
Assessment Methods and Criteria
Valid 01.08.2020-31.07.2022:
The course is passed when at least 80% of the lab classes and the project have been completed.
Workload
Valid 01.08.2020-31.07.2022:
- 12 x 2h lectures
- 6 x 4h computer lab
- 3 x 2h seminar contact session
- 1 x 6h seminar preparation
- 1 x 50h computational project
DETAILS
Study Material
Valid 01.08.2020-31.07.2022:
- Atomistic Computer Simulations - A Practical Guide, by V. Brazdova and D. R. Bowler
- Materials Modelling using Density Functional Theory, by F. Giustino
Prerequisites
Valid 01.08.2020-31.07.2022:
Density-Functional Theory for Practitioners (or equivalent) is a prerequisite for the Density-Functional Theory for Experts course
SDG: Sustainable Development Goals
5 Gender Equality
7 Affordable and Clean Energy
9 Industry, Innovation and Infrastructure
10 Reduced Inequality
12 Responsible Production and Consumption
13 Climate Action
FURTHER INFORMATION
- Teacher: Rinke Patrick