Hands-on Electronic Structure Calculations

About the course

To calculate materials-specific properties, one needs to solve Kohn-Sham equations in DFT numerically with a handful of different types of basis sets depending on the problem to be solved. With the advent of powerful computers and the development of state-of-the-art electronic structure codes, it is nowadays possible to predict properties even within the accuracy of a few meV.

This course will cover the basics of different electronic structure methods based on DFT. Sophisticated codes employed nowadays for the calculations of materials-specific properties in physics, chemistry and biology will be demonstrated in the hands-on session. You will have a very good practical knowledge of quantum mechanical computations of materials properties, which can be directly compared with experiments.