Laboratory for Materials Simulations (LMS)
The Laboratory for Materials Simulations was created in July 2021 within the new Division for Scientific Computing, Theory and Data (SCD). The Laboratory currently hosts three groups, the Materials Software and Data group, led by Dr. Giovanni Pizzi, the Multiscale Materials Modelling group, led by Dr. Matthias Krack, and the Light Matter Interaction group, led by Prof. Dr. Michael Schüler.
Upcoming LMS events
Latest news from LMS
Our paper "How to verify the precision of density-functional-theory implementations via reproducible and universal workflows" was featured on the January 2024 cover of the journal Nature Reviews Physics!
A new post-doc opportunity is open to join the MSD group to set up and maintain large scale materials discovery projects based on the workflow engine AiiDA.
These positions are funded by NCCR MARVEL, offering close collaboration opportunities with project partners such as the Swiss Supercomputer Center CSCS, and other institutions in Switzerland and Europe.
Deadline: December 10, 2023
Two new post-doc opportunities (post-docs/research software engineers) are open, to join the AiiDA development team (MSD group), focusing on supporting large data scales and next-generation HPC infrastructures.
These positions are funded under the SwissTwins project, offering close collaboration opportunities with project partners such as the Swiss Supercomputer Center CSCS, and other institutions in Switzerland and Europe.
Deadline: July 30, 2023
Latest Scientific Highlights
"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.
A large consortium of scientists, coordinated by PSI researchers in the LMS laboratory, led the most comprehensive verification effort so far on computer codes for materials simulations, providing their colleagues with a reference dataset and a set of guidelines for assessing and improving existing and future codes.
Cobalt-free layered perovskites RBaCuFeO5+d (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
Co oxides with perovskite-related structure are particularly promising, cost-effective OER catalysts. However, the increasing Co demand by the battery industry is pushing the search for Co-free alternatives. Here we investigate the potential of the Co-free layered perovskite family RBaCuFeO5+δ (R = 4f lanthanide), where we identify the critical structural and electronic variables leading to high OER catalytical performance. The employed methodology, based in the use of advanced neutron and X-ray synchrotron techniques combined with ab initio DFT calculations allowed to reveal LaBaCuFeO5+δ as new, promising Co-free electroctalyst. Moreover, we could show that this material can be industrially produced in nanocrystalline form. We believe that the reported results and methodology may contribute to the implementation of new technologies aimed to generate energy with lower carbon emissions, and can also inspire the scientific community in their search of other Co-free materials with good OER electrocatalytical properties.