“We can bring any computer to its knees”

Theoretical chemistry is one of the most computationally demanding fields in science. Whether it’s a supercomputer or a quantum computer, says Markus Oppel, theoretical chemists can bring any of them to their limits.

Markus Oppel is a Senior Scientist at the Institute of Theoretical Chemistry at the University of Vienna – and a long-time ASC user. His work focuses on the use of high-performance computing (HPC) in theoretical chemistry, particularly in the simulation of chemical processes, quantum dynamics, and the application of quantum computing in drug and materials research.

In a recent interview with EuroCC Austria, Oppel shared insights into why theoretical chemistry has always been closely tied to high-performance computing, what makes it so computationally demanding, and explains the difference between classical and quantum computing. He also discusses how his group uses HPC systems like the Vienna Scientific Cluster (VSC) to explore light-activated molecules, and how simulations revealed the molecular mechanism behind a higher risk of skin cancer:

“We were able to uncover why transplant patients face an increased risk of skin cancer due to certain medications. We identified the mechanism behind a well-known phenomenon. One of these base pairs is guanine-cytosine,” Oppel explains in the article. 

Read the full interview on EuroCC Austria.