Computational Chemistry, Contributed Talk (15min)

Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry

T. Weymuth1, M. Reiher1*
1Laboratory of Physical Chemistry, ETH Zurich

When learning chemistry, students are confronted with abstract chemical concepts that are often difficult to grasp. In fact, it is usually challenging to intuitively understand these concepts, because it is impossible to directly experience the molecular world with our human senses. Virtual (and augmented) reality technologies can offer a solution to this problem, in particular when based on a realistic quantum mechanical modeling, potentially in real time [1].

In this talk, we present an immersive learning setting based on an interactive exploration and manipulation of chemical systems, which are modeled in real-time with very fast quantum chemical methods. When manipulating a system, students get immediate visual and haptic (tactile) feedback; for this feedback to be perceived as fluent by humans, it needs to be delivered at a suitable frequency. This frequency can be as high as 1 kHz for haptic feedback. We review the algorithmic developments which were necessary to provide such a fluent feedback [2 - 6]. Finally, we showcase with a few prototypical examples how such a learning setting can offer students an intuitive understanding of core concepts of chemical reactions.

[1] Thomas Weymuth, Markus Reiher, Chimia, 2021, 75, 45-59.
[2] Alain C. Vaucher, Moritz P. Haag, Markus Reiher, J. Comput. Chem., 2016, 37, 805-812.
[3] Konrad H. Marti, Markus Reiher, J. Comput. Chem., 2009, 30, 2010-2020.
[4] Moritz P. Haag, Markus Reiher, Int. J. Quantum Chem., 2013, 113, 8-20.
[5] Moritz P. Haag, Alain C. Vaucher, Maël Bosson, Stéphane Redon, Markus Reiher, ChemPhysChem, 2014, 15, 3301-3319.
[6] Adrian H. Mühlbach, Alain C. Vaucher, Markus Reiher, J. Chem. Theory Comput., 2016, 12, 1228-1235.