The Research Group in Computational Modeling and Simulation focuses on the study and optimization of solid-state materials for applications such as solar energy conversion, catalysis, and energy storage. To achieve this, we develop and employ multiscale models. This allows us to understand material interactions across different scales. Furthermore, the research group collaborates with national and international experimental groups working in disciplines such as materials science and engineering, physics, and chemistry.

Density Functional Theory

Quantum Methods

Molecular Dynamics and Monte Carlo simulations

Classical approaches.

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