Data-driven Atomistic Simulation (DAS)

The DAS group is led by Academy of Finland Research Fellow Miguel Caro. We use quantum mechanical simulations and machine learning to model the atomic-scale processes taking place in materials. 

Our focus areas include: 

1. The development of new techniques and algorithms for atomistic modeling
2. The development of efficient parallel atomistic software (like the TurboGAP [turbogap.fi] code)
3. The study of the atomistic structure and properties of carbon-based materials
4. The study of nanoparticles for catalysis, e.g., for hydrogen production or CO2 reduction
5. The study of next-generation battery materials, such as nanoporous carbon for sodium-ion batteries
6. Biomass conversion, like the pyrolysis of cellulose and liquefaction of wood-processing sidestreams.

For more information, contact Dr. Miguel Caro ([email protected]). Further content, resources and news about the group and our work can be found at miguelcaro.org.