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: 05.09.2022 - 01.12.2022
Teacher in charge (valid for whole curriculum period):
Teacher in charge (applies in this implementation): Ondrej Krejci, Patrick Rinke
Contact information for the course (applies in this implementation):
CEFR level (valid for whole curriculum period):
Language of instruction and studies (applies in this implementation):
Teaching language: English. Languages of study attainment: English
CONTENT, ASSESSMENT AND WORKLOAD
Content
valid for whole curriculum period:
- 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 for whole curriculum period:
The course is passed when at least 80% of the lab classes and the project have been completed.
Workload
valid for whole curriculum period:
- 6 x 2h lectures
- 6 x 4h computer lab
- 1 x 50h computational project
DETAILS
Substitutes for Courses
valid for whole curriculum period:
Prerequisites
valid for whole curriculum period:
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
Further Information
valid for whole curriculum period:
In Autumn 2022, the DFT for Practitioners (beginners) course will be taught.
Teaching Language : English
Teaching Period : 2022-2023 Autumn I - II
2023-2024 No teaching