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Short background
Quantum chemistry serves as a powerful and widely utilized tool in chemical research, offering valuable insights through the modeling of molecular geometries, reaction mechanisms, molecular properties, and more.
Our software, MRChem, is a quantum chemistry code built on Multiwavelets, distinguished by its ability to perform density functional theory (DFT) calculations with exceptional precision. This is achieved through the use of an adaptive grid and rigorous error control for each computational operation. In the era of artificial intelligence and machine learning, the availability of accurate and reliable reference data is crucial for the training and validation of these advanced methods.
Results in short
After receiving computing time for the development of their code on a EuroHPC machine in late 2025, the MRChem group was now granted benchmarking access to both MareNostrum5 and LUMI-C. The provided CPU hours will be used in the upcoming months to benchmark the performance of the MRChem software on the selected EuroHPC machines.
Funding
Funded by eurohpc-ju.europa.eu in January 2026