Machine learning enables accurate electronic structure calculations at large scales for material modeling

AI summary: Researchers from CASUS at HZDR, Germany, and Sandia National Laboratories, U.S., have developed a machine learning-based simulation method for electronic structure calculations. The Materials Learning Algorithms (MALA) software stack can handle larger systems at unprecedented speeds, overcoming limitations of traditional methods. This breakthrough could significantly advance fields such as drug design and energy storage, enabling researchers to tackle societal challenges more effectively.
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