Topic outline

  • Course description



    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. 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 Practitioners is 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 structure and workload 

    Period 1 (7.9.-16.10.)

    • 2 h lectures (Mondays)
    • 4h seminars or practical hands-on computer labs (Wednesdays)

    Period 2 (26.10.-4.12.)

    • 2 h lectures (Mondays)
    • 4h seminars or practical hands-on computer labs (Wednesdays)

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    COVID UPDATE:

    All lectures and seminars will be held online on Zoom. The hands-on computer labs will be held in-person in the Linux classroom Y342a in Otakaari 1. For those that do not wish to attend in-person contact sessions, we will offer a remote solution with Zoom and remote desktop.

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    The course includes:

    • 6 hands-on computer tutorials. 
    • Student seminars on selected topics.
    • Overarching computational project work.
    There is no homework for the course and no final exam.

    Learning 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.