Highlights

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.

Researchers from the Max Planck Institute for the Structure and Dynamics of Matter (MPSD) have developed a novel method to simulate tip-enhanced Raman scattering (TERS) from first principles, enabling sub-nanometer scale visualizations of single molecule vibrations. They demonstrate that TERS spectra images of adsorbed molecules on a substrate can be significantly influenced by chemical effects stemming from the surface, an aspect commonly neglected in prior simulations.