URL study guide
https://tue.osiris-student.nl/onderwijscatalogus/extern/cursus?cursuscode=3MQ110&collegejaar=2025&taal=enDescription
Introduction:Position and historical background of Computational Materials Science
The application of Multiscale Modelling of Materials relevant to society challenges
Theory:
Density Functional Theory (DFT)
Monte Carlo (MC)
Design, parameterization, and implementation of atomic Force Fields (FF)
Molecular Dynamics (MD)
Hands-on professional software:
VASP (DFT)
QuTiP (Quantum Toolbox in Python)
LAMMPS (MD)
RASPA (MC)
Projects on materials challenges:
These projects will be focusing on state-of-the-art materials used to tackle societal challenges in the areas of Energy, Environment, and Health. Such a project could be the use of a combination of QM/MC/MD to design new materials for
Energy (renewable energy production, conversion and storage)
Environment (carbon capture and pollutants removal)
Medicine and health (chiral drug separation, drug design and delivery, covid-19)
Objectives
After successfully finishing the course, the students will be able to1. Describe and explain and apply the theoretical background of classical and quantum computer computations in Materials Science.
2. Perform and analyze computer simulations to determine the structure/behavior of matter in forms of gas, liquid and solid.
3. Develop a good understanding of the relation of computational materials science with real life applications.
4. Design computational strategies and apply them in frontier materials for a society relevant applications including energy, environment and health.