![](/_next/image?url=https%3A%2F%2Fcontent-webapi.tuni.fi%2Fimage-style%2Flandscape%2Fproxy%2Fpublic%2F2021-12%2Fmaterials-and-molecular-modeling.png%3Fitok%3DdAOE12W_&w=1920&q=75)
We perform simulations at the atomistic scale using both electronic structure calculations (DFT) and classical molecular mechanics (MM). The general objective our research is to study the detailed atomic structure of a system and its function. The group carries out method development for the Cluster Expansion formalism, Monte Carlo simulations, and tight-binding approaches. Furthermore, we develop simulation tools based on machine learning algorithms and link these with data mining.