The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research such as drug design and energy storage. However, the lack of a simulation technique that offers both high fidelity and scalability across different time and length scales has long been a roadblock for the progress of these technologies. Researchers from the Center for Advanced Systems Understanding (CASUS) at the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) in Görlitz, Germany, and Sandia National Laboratories in Albuquerque, New Mexico, USA, have now pioneered a machine learning-based simulation method (npj Computational Materials, DOI: 10.1038/s41524-023-01070-z) that supersedes traditional electronic structure simulation techniques. Their Materials Learning Algorithms (MALA) software stack enables access to previously unattainable length scales.
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