Laboratory of theory and simulation of materials

The Laboratory of Theory and Simulation of Materials (THEOS) at EPFL focuses on understanding, predicting, and designing the properties of complex materials and devices through computational modeling. Their research is dedicated to using quantum-mechanical descriptions to characterize materials directly from first-principles simulations, design new materials with high-throughput calculations, and connect microscopic structure to macroscopic performance. THEOS has a strong emphasis on materials and devices for energy harvesting, conversion, and storage, as well as for information and communication technologies. They have made significant contributions to methodological developments in large-scale simulations, novel exchange correlation functionals, computational spectroscopies, and accurate approaches for describing optical and charge-transfer excitations. Additionally, THEOS actively contributes to open-source computational infrastructures and engages in knowledge transmission through various educational activities and outreach programs.