It is nowadays possible to predict the structure and behavior of materials from computer calculations at the atomic scale. This is great importance for the design of new materials according to our wishes. The course aims to provide a platform for learning the theoretical background and performing computer calculations and simulations of materials relevant for real life applications with a focus on energy applications.

The course contains four main components: Classical part (Theory for Classical Molecular Dynamics), Quantum part (Theory of Density Functional Theory), and Instruction part (computer simulations of materials for both classical and quantum parts).

In this course, the students will learn the theoretical background of classical and quantum computer computations in Materials Science and will perform computer simulations themselves to determine the structure/behavior of matter in forms of gas, liquid and solid. They will furthermore develop a good understanding of the relation of computational materials science with real life applications and be able to design computational strategies and apply them in frontier materials for a specific application.