Following a global discussion of the typical aspects of simulations at the quantum scale vs.
simulations at the microscale, you will be introduced to the workhorse method for quantum
simulations: density functional theory (DFT). This includes right from the start hands-on work
with a DFT code. The code is free and open source, which guarantees that you can keep using
it later in your education, research or job. We’ll focus first on predicting structural properties of
crystalline materials. At this point the course bifurcates and you can choose one of these two
tracks: continuing with simulations at the quantum scale for electronic, magnetic and other
properties of crystals, or stepping up to the microscale for simulations of a different kind about
structural dependent properties or microstructural evolutions.
Final competences:
1 Being able to explain the concepts behind density-functional theory and the major simulation strategies at the micro scale.
2 Using a general-purpose density-functional theory code to calculate basic properties of a given solid.
3 Being able to understand and to critically evaluate research literature in which the simulation methods used in this course are applied.
4 Evaluating the precision and accuracy of different simulation methods for a given solid and given property.
5 Formulating a sound simulation strategy to address a materials problem.
