Materiomics Chronicles: week 4

Week four of the academic year at the chemistry and materiomics programs of UHasselt, we are stepping up the pace a bit…at least for me. The students continue to dive deeper into the various subjects furthering their knowledge gained in the previous weeks.

In the bachelor chemistry program, the third bachelor chemistry extended their knowledge of variational theory to excited states, in the course quantum and computational chemistry. They also saw some first glimpses of the mathematical setup which makes the use of computational methods so important and powerful in quantum chemistry.  Finally they proved the Hellmann-Feynman Theorem which makes structure optimization in quantum chemistry practically feasible. For the second bachelor chemistry, the course introduction to quantum chemistry was focused on the time-dependent Schrödinger equation and the uncertainty principle.

In the first master materiomics, I was the  main player this week (and will also be so next week) teaching the classes of two of the three courses. In the course Properties of functional materials, the second module started, which is centered on the computational (quantum mechanical) modeling of materials properties. Here the students build on their recently acquired expertise in DFT to gain further insights into electronic structure calculations both in theory and in practice. In addition, the students also had their first seminar presentation where they present their understanding after studying two papers within the context of the concepts presented during the first module of the course. In the course Fundamentals of materials modelling, we moved to a new level of modeling: atomistic modeling using force-fields. The freshly gained knowledge was also here directly applied through the modeling of bulk aluminum using the ASE library in a jupyter notebook. (For many a first contact with python.) Finally, the students of the second master learned about “dynamical” modeling, in the course on Density Functional Theory, covering NEB calculations for energy barriers as well as basic molecular dynamics (with examples such as the water molecule below).


At the end of this week, we have added another 17h of live lectures and ~1h of video lectures, putting our semester total at 52h of live lectures. Upwards and onward to week 5.

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