Please note! Course description is confirmed for two academic years, 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.


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


  • 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.

  • valid for whole curriculum period:

    • 6 x 2h lectures
    • 6 x 4h computer lab
    • 1 x 50h computational project


Substitutes for Courses
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
  • 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