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.


Credits: 5

Schedule: 04.09.2023 - 30.11.2023

Teacher in charge (valid for whole curriculum period):

Teacher in charge (applies in this implementation): Ondrej Krejci

Contact information for the course (applies in this implementation):

Main Lecturer:

Ondřej Krejčí
Y 412, Otakaari 1 B
Consultation hours: Tue 10-12


Orlando Silveira Júnior
Y 430c, Otakaari 1 B
Consultation hours: Tue 10-12

Pascal Henkel
Y 426c, Otakaari 1 B
Consultation hours: Tue 10-12


prof. Patrick Rinke

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:

    Attending the 5/6 hands-on labs (substitutional assignment in case of additional absence ). Attending 2/3 contact project checkpoints. Attending 2/3 seminars and presenting 1 seminar topics to the class. Project proposal send before the deadline (deadline stated on 1st lecture). Project report send before the deadline (deadline stated on 1st lecture).

  • applies in this implementation

    Grading Scale: Pass/Fail.

    In the case of an extra reason for non-passing some of the criteria an extra assessment could be provided upon an agreement.

  • valid for whole curriculum period:

    Lectures, Computer Labs and Project Work

  • applies in this implementation

    12x 2h Lectures (voluntary)
    6x 4h Tutorials
    3x 4h Seminars
    3x 4h Contact Session for the project works
    Approx. 40h of preparation and project work.


Study Material
  • valid for whole curriculum period:

    Study material is available on MyCourses.

  • applies in this implementation

    The study material consist of:

    • lecture slides, which will be provided on MyCourses after the lectures.
    • tutorials short textbook provided on MyCourses and on-site during tutorials
    • Study materials for the seminars, whcih will be available on MyCourses

Substitutes for Courses


Further Information
  • valid for whole curriculum period:

    Teaching Languge: English

    Teaching period: 2022-2023 No teaching, 2023-2024 Autumn I-II

Details on the schedule
  • applies in this implementation

    weekLecture (Monday 10-12)Exercise session (Thursday 8-12)Written assesments
    36Lecture 2hTutorial 4h
    37Lecture 2hSeminar 4h
    38Lecture 2hTutorial 4h
    39Lecture 2hProject Intro 4hproject plan
    40Lecture 2hTutorial 4h
    41Lecture 2hSeminar 4h
    42Exams = Free week
    43Lecture 2hTutorial 4h
    44Lecture 2hProject checkpoint 4h
    45Lecture 2hTutorial 4h
    46Lecture 2hSeminar 4h
    47Lecture 2hTutorial 4h
    48Lecture 2hFinal project presentation 4hfinal report