Highlights

Researchers at the NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society have developed a non-perturbative method to determine charge transport in crystalline materials. Their computational research demonstrates that strongly anharmonic nuclear vibrations, not captured by commonly used approaches, can dramatically influence band-like electronic transport, particularly at elevated temperatures. Using SrTiO₃ as a prototype material, they demonstrate that their method accurately reproduces experimental mobility measurements across a wide temperature range up to 900 K.

A highly optimized implementation of hybrid density functional approximations (DFAs) in the all-electron code FHI-aims has been developed, dramatically improving performance and scalability for both non-periodic and periodic systems. This collaborative effort extends the reach of hybrid DFAs to simulations of over ten thousand atoms, opening new possibilities for large-scale electronic structure calculations across diverse chemical systems, exemplified for perovskites, organic crystals, and complex ice structures.

A collaboration by researchers from Avant-Garde Materials Simulation (AMS), the University of Luxembourg, and partners in the pharmaceutical sector has redefined the state of the art for calculating free energies in molecular crystals. Published recently in Nature, the study has shown that computer simulations that take into account real-world temperature and humidity conditions can accurately predict crystal form stability relevant for pharmaceutical applications.