Black arts of computational materials science.
Today the projects for the third year bachelor students in physics were presented at UHasselt. I also contributed two projects, giving the students the opportunity to choose for a computational materials science project. During these projects, I hope to introduce them into the modern (black) arts of High-Performance Computing and materials modelling beyond empirical models.
The two projects focus each on a different aspect of what it is to be a computational materials scientist. One project focuses on performing quantum mechanical calculations using the VASP program, and analyzing the obtained results with existing software. This student will investigate the NV-defect complex in diamond in all its facets. The other project focuses on the development of new tools to investigate the data generated by simulation software like VASP. This student will extend the existing phonon module in the HIVE-toolbox and use it to analyse a whole range of materials, varying from my favourite Metal-Organic Framework to a girl’s best friend: diamond.
Calculemus solidi
A description of the projects in Dutch can be found here.
