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, U.S., have now pioneered a machine learning–based simulation method that supersedes traditional electronic structure simulation techniques.
Their Materials Learning Algorithms (MALA) software stack enables access to previously unattainable length scales. The work is published in the journal npj Computational Materials.
Electrons are elementary particles of fundamental importance. Their quantum mechanical interactions with one another and with atomic nuclei give rise to a multitude of phenomena observed in chemistry and materials science. Understanding and controlling the electronic structure of matter provides insights into the reactivity of molecules, the structure and energy transport within planets, and the mechanisms of material failure.
Scientific challenges are increasingly being addressed through computational modeling and simulation, leveraging the capabilities of high-performance computing. However, a significant obstacle to achieving realistic simulations with quantum precision is the lack of a predictive modeling technique that combines high accuracy with scalability across different length and time scales.
2023-07-08 13:24:03
Article from phys.org