Topic outline

  • Welcome to the Density-functional theory for experts course!


    • Course Description:

      Density-functional theory (DFT) derives from the fundamental laws of quantum mechanics and describes the behavior of electrons - the glue that holds all matter together. Understanding the behavior of electrons therefore means understanding matter. DFT is a theoretical concept that has been turned into a computational tool with enormous success in physics, chemistry and materials science. DFT provides a parameter-free description of materials on the atomic scale and can be used to predict materials properties. DFT is also often used for training Machine Learning Force-Fields which are used for predicting material properties on atomistic levels on much larger scales than any Quantum Mechanics/Chemistry codes can handle. This course assumes that you are familiar with the basics of DFT. It will go into more detail on the theoretical foundations of DFT, in particular the exchange-correlation functional, cover pros and cons of DFT, delve into the numerical realization of DFT and teach the practical aspects of performing DFT calculations in hands-on tutorial sessions.

      Course level:

      The course is for students who have completed their Bachelor's degree and have a basic understanding of DFT. Completion of last years course Density-Functional Theory for Practitionersis beneficial, but not a prerequisite.

      Credits:

      5 ECR are awarded for the course.

      Content:

        • 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

    • Course completion:

      Criteria:

      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).

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

      Grading scale:

      Pass/Fail.

      Course outcomes:

      After completion of the course you:
      - 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.
    • Announcements Forum
    • General Discussion Forum
      Any question to the teachers, or even to your pears on the course.