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
On the trail of the missing hydrogen atoms
Representations of the crystal structures of materials often lack information about the positions of hydrogen atoms. PSI researchers have found a way to fill this gap, using AI.
AiiDAlab: software that drives research forward
The software platform AiiDAlab was developed for computer simulations in materials research. It’s now becoming clear that it's also useful in many other areas, such as atmospheric research, controlling experiments and teaching.
A new database of inorganic materials is available on the Materials Cloud
A team of scientists, led by researchers at PSI, has introduced the Materials Cloud Three-Dimensional Structure Database (MC3D), a systematically curated database of quantum-mechanical calculations for inorganic materials derived from experimental crystal structures. The database contains more than 32 000 structures whose relaxed geometry and electronic structure were computed using carefully standardized DFT workflows, using three different functionals and/or computational protocols. Beyond providing a consistent reference dataset for computational materials science, MC3D also supports emerging data-driven approaches. For example, it served as a starting point for datasets used to train machine-learning interatomic potentials.
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Publications
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Barbalinardo G, Chen Z, Folkner DA, Li B, Lundgren NW, Troup N, et al.
κALDo 2.0: scalable thermal transport from first principles and machine learning potentials
Computer Physics Communications. 2026; 327: 110282 (18 pp.). https://doi.org/10.1016/j.cpc.2026.110282
DORA PSI -
Carrete J, García-Fernández P, Grüning M, He X, Pionteck MN, Protik NH, et al.
Software interoperability in electronic structure methods for atomistic materials simulations
Computational Materials Science. 2026; 273: 114900 (19 pp.). https://doi.org/10.1016/j.commatsci.2026.114900
DORA PSI -
Caruso F, Sentef MA, Attaccalite C, Bonitz M, Draxl C, De Giovannini U, et al.
The 2025 roadmap to ultrafast dynamics: frontiers of theoretical and computational modeling
Journal of Physics: Materials. 2026; 9(1): 012501 (56 pp.). https://doi.org/10.1088/2515-7639/ae1165
DORA PSI -
Cruz KR, Cyganowski EJ, Rawat A, Carta A, Adak AK, Zhang C, et al.
Semiconducting copper(II) oxide sulfate: synthesis, solid-state chemistry, and electronic structure
Journal of Physical Chemistry C. 2026; 130(18): 6461-6473. https://doi.org/10.1021/acs.jpcc.5c07953
DORA PSI -
Di Lucente E, dos Santos FJ, Marzari N
Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite
Physical Review Research. 2026; 8(1): 013174 (15 pp.). https://doi.org/10.1103/lyy4-cmf6
DORA PSI