First-principles simulations allow to describe the mechanical, electronic, optical, magnetic properties of materials starting from the solution of the quantum-mechanical equations for interacting electrons and nuclei. Associating this fundamental, parameter-free approach and the power of today’s computers and algorithms provide computational results that display predictive power even for complex properties. Simulations nowadays can be applied to realistic case studies, or used in high-throughput mode to scan thousand of materials at a time to find the one with optimal properties and performance.
At EPFL, first-principles simulations are used, for example, to study energy harvesting, conversion and storage, and to study materials and devices at the nanoscale.
- COSMO – Laboratory of Computational Science and Modelling (Prof. Michele Ceriotti)
- THEOS – Theory and Simulation of Materials (Prof. Nicola Marzari)
