Computational materials science       


 Teodoro Laino photo photo

Computational materials science - overview

Our work in this area aims to understand the functioning of materials that are key to IBM core technologies as well as for explorative technologies. We are working to design novel compounds with improved and/or higher functionalities and to provide support and guidance for experiments.

Our group has developed end-to-end simulation frameworks based on novel scalable HPC algorithms, attaining  a strong track record in the development of classical reactive force fields, quantum chemistry methods, ab initio molecular dynamics, combined quantum mechanics/molecular mechanics (QM/MM) and classical molecular dynamics (atomistic and coarse-grained).