First-principles electronic structure calculations have become an indispensable tool in many research areas where materials surfaces or interfaces play a central role. Corresponding calculations provide insight into catalytic mechanisms, interfacial ionic and charge transport in batteries or solar cells, materials degradation through corrosion or wear, and many other highly relevant application areas. Despite this prolific use, corresponding calculations face multiple issues. Large system sizes and/or periodic boundary conditions are often imposed due to the necessity to treat the extended interfaces. Also, strong heterogeneity in geometric or electronic structure across the interface needs to be consistently described, external fields and potentials must be coupled, to name but a few of the challenges. Many applications, furthermore, require extensive numbers of these calculations to capture trends and dynamical effects, average ensembles, or provide sufficient data sets for coarse-grained simulations.
The symposium will cover recent progress in this field by inviting both well-known international experts and emerging researchers. We expect this symposium to attract a diverse audience, ranging from those involved in method development to practitioners in the various application areas.
Invited speakers for the symposium are:
- The Data Revolution in Materials Science, Through the Lens of the Materials Project, Kristin Persson (UC Berkeley, USA)
- First-Principles Approach to Model Electrochemical Reactions at the Solid-Liquid interface, Mira Todorova (MPI for Iron Research, Germany)
- Theoretical Investigations of Electrochemical CO2 Reduction, Karen Chan (DTU, Denmark)
- Scaling Relations and Beyond for Kinetic Monte Carlo Models in Heterogeneous Catalysis, Mie Andersen (TU Munich, Germany)
- Addressing the Structure and Dynamics of Weakly-Bonded Interfaces, Mariana Rossi (FHI, Germany)
Please note that while the invited lectures will have a focus on the interface challenge, the symposium will cover the general field of computational materials and electronic structure theory.