Scientific computing, high-performance computing, computational physics, chemistry and materials science
Gygi's main research activity focuses on the design and implementation of numerical algorithms for applications to first-principles molecular dynamics simulations and electronic structure computations of molecules, liquids and solids. His research group develops and maintains open-source, high-performance simulation software designed for operation on supercomputers. First-principles simulations provide an accurate description of atomic-scale interactions and play an increasingly important role in the exploration of new functional materials for energy conversion.
Member of the Graduate Group in Applied Mathematics.