260041 PR Laboratory Computational Quantum Mechanics - Part I (2010W)

Introduction to the simulation of quantum mechanical many electron systems, focusing on solid state physics and materials science. Fundamental materials properties, such as the electronic band structure, effective forces between ions and atoms, vibrational frequencies, mechanical properties, thermodynamic properties, as well as magnetic properties are predicted using simulations. The used program, VASP, was developed in Vienna and is used world wide. It is also possible to write programs in selected areas of computational science (Monte Carlo, kinetic Monte-Carlo, molecular dynamics, solving the Schrödinger equation).