The Laboratory for Materials Simulations develops the theory, algorithms, software and data required for the study of advanced materials at PSI.
Lab News & Scientific Highlights
International collaboration lays the foundation for future AI for materials via the OPTIMADE standard
Artificial intelligence (AI) is accelerating the development of new materials. A prerequisite for AI in materials research is large-scale use and exchange of data on materials, which is facilitated by a broad international standard. A major international collaboration including researchers from the LMS laboratory now presents an extended version of the OPTIMADE standard.
A potential shortcut
Today, machine learning and artificial intelligence are part of the toolkit for most researchers at PSI. In many cases these methods are fundamentally transforming the way we do science.
"Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide" published in Phys. Rev. Lett.
A study involving PSI scientists from the LMS lab, and just published in Physical Review Letters has found that in manganese oxide, a textbook antiferromagnetic material, the site of an implanted spin-polarized muon is not well identified, but can change due to a previously neglected effect: magnetostriction.
Publications
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Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
Computational study on the octahedral surfaces of magnetite nanoparticles and their solvent interaction
Environmental Science and Technology. 2024; 58(31): 20575-20587. https://doi.org/10.1021/acs.est.4c06531
DORA PSI -
Freudenstein J, Ito S, Schüler M, Meierhofer M, Schlauderer S, Reimann J, et al.
Subcycle formation of Floquet-Bloch bands
In: 2024 49th international conference on Infrared, millimeter, and terahertz waves IRMMW-THz 2024. International conference on infrared and millimeter waves. IEEE Computer Society; 2024. https://doi.org/10.1109/IRMMW-THz60956.2024.10697707
DORA PSI -
Vogler M, Steensen SK, Ramírez FF, Merker L, Busk J, Carlsson JM, et al.
Autonomous battery optimization by deploying distributed experiments and simulations
Advanced Energy Materials. 2024: 2403263 (13 pp.). https://doi.org/10.1002/aenm.202403263
DORA PSI -
Yen Y, Krieger JA, Yao M, Robredo I, Manna K, Yang Q, et al.
Controllable orbital angular momentum monopoles in chiral topological semimetals
Nature Physics. 2024. https://doi.org/10.1038/s41567-024-02655-1
DORA PSI -
Pazhedath A, Bastonero L, Marzari N, Simoncelli M
First-principles characterization of thermal conductivity in LaPO4 -based alloys
Physical Review Applied. 2024; 22(2): 024064 (21 pp.). https://doi.org/10.1103/PhysRevApplied.22.024064
DORA PSI