Highlights

Shown are benchmark results for the largest periodic structures considered. Average runtimes to evaluate the HSE06 exchange operator (blue bars) and the ELPA two-stage eigenvalue solver (red bars) per self-consistent field iteration are shown.
Case Study
15 Jul 2024
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10‚ÄČ000 atoms

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.

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Schematic of the TRHu(ST) method used in this work to predict crystal form stability
Case Study
20 Mar 2024
Redefining the state of the art in crystal free energy calculations

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.

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Scheme of TERS spectroscopy
Case Study
05 Mar 2024
Single molecule signatures from tip-enhanced Raman scattering

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.

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