Inside Quantum Technology

LUMI Will Help Uncover New Ground in Quantum Chemistry

( Two scientists from Aarhus University will be among the very first researchers let loose on LUMI. Their pilot project is chosen to run on the giant supercomputer as one of the first.
LUMI is an abbreviation for “Large Unified Modern Infrastructure”, and also means “snow” in Finnish. It is located in CSC’s data center in Kajaani, Finland and is one of three pre-exascale supercomputers to be built as part of the EuroHPC Declaration. The countries in the LUMI consortium are Finland, Belgium, the Czech Republic, Denmark, Estonia, Norway, Poland, Sweden and Switzerland.
The Danish scientists will be doing a project that is officially named “High Performance Computing Quantum Chemistry”. Which basically means they will be conducting an explorative study and testing the boundaries and limits of quantum chemistry when using a supercomputer, the size of LUMI.
Professor Ove Christiansen and Assistant professor Jonas Elm are the two Danish scientists responsible for the Danish pilot project. Where Ove Christiansen is especially interested in the method development, and how we can use computers to accelerate quantum chemistry, Jonas Elm is trying to answer some of the numerous unknown questions in atmospheric chemistry.
They hope to test the boundaries of what can be done in quantum chemistry with LUMI, but Ove Christiansen also thinks that the real gain of the project is for the future.
“This is an exploration. And honestly, it’s also high risk because we can be overblown by technical issues, both on the computers, by the computers and also on our side by the codes. But this is what you do in science. If you want to break new ground, you take some risks and you invest significant time and effort. And if it works, great. But it could also be that we are in the midst of several months of manpower and a lot of computer powers being spent and nothing really comes to work,” says Ove Christiansen.

Such is the progress of science, and such is also the role of the pilot project for the LUMI system.
They want to test the boundaries of what can be done in quantum chemistry and explore what the difference is from their normal computer environment. At the same time Ove Christiansen emphasizes that this is a pilot project, with all that entails.
“Everything can fail,” he says.
There can be technical issues, the access can be difficult, they need the code to run, and run correctly and efficiently. All these things are absolutely non-trivial and are not guaranteed to play out as planned.
“But this is the type of challenge that you have to try to take. When you want to exploit new research infrastructure, you need to take the chance and try it out. And if it doesn’t work the first time, you try again, and if that doesn’t work, you try one more time. And one thing is sure, that on the way, you get wiser,” says Ove Christiansen.

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