2025

The coupling between electrons and phonons is at the heart of numerous physical phenomena and materials properties, from charge carrier transport to superconductivity and the temperature dependence of the electron energy bands and lifetimes to name a few [1]. Predicting and understanding these interactions is critical for the development of materials for new technologies, from optoelectronics to quantum technologies and spintronics. In recent years, there has been tremendous progress in the theoretical and computational modeling of electron-phonon interactions, driven by advances in first-principles theories, computational tools, and high-performance computing. It is time to bring together researchers working at the forefront of first-principles approaches to modeling electron-phonon processes in materials to discuss the state of the art, new ideas and developments from different codes, and some of the main open challenges.

Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including:

Reproducibility: Automation ensures a consistent calculation procedure for complex properties which often require many computational steps and the linking of multiple software packages.
Scalability: High-throughput computations enable wide-scale computational searches (often across tens of thousands of compounds) and the generation of large datasets that are essential for machine-learning.
Useability: Users benefit from the experience of domain experts with significant previous expertise calculating the properties of interest through well-tested default values and calculation procedures.