Laboratory for Materials Simulations (LMS)

A new review article, just published in Reviews of Modern Physics and highlighted on the journal cover, provides a map to the vast landscape of software codes that allow researchers to calculate Wannier functions, and to use them for materials properties predictions.  The authors, from all over Europe and the USA, include two PSI scientists. After providing readers with the theoretical foundations on Wannier functions and their calculation, together with intuitive graphical schematics to explain what Wannier functions are, the authors map the existing Wannier codes and the key applications.

In a new article published in Computer Physics Communications, the team of the Open Software Services for Classrooms and Research project (OSSCAR) describes how to create custom widgets and extensions that can be used in interactive notebooks to teach computational materials science. The article also introduces two new entries in OSSCAR: a widget to display an interactive periodic table that allows users to group elements into different states, and one to plot and visualize electronic band structures and density of states.

A group of researchers from the LMS lab at PSI has conducted a "hero run" on the new Swiss supercomputer, occupying it entirely for about 20 hours with calculations managed remotely by the AiiDA software tools. The run demonstrated the efficiency and stability of AiiDA, that could seamlessly fill the entire capacity of an exascale machine, as well as the performance of the Alps supercomputer, that has been just inaugurated. All the results will soon be published on the Materials Cloud.