R&D S&E, Computer Science
I work on the development of predictive atomistic materials modeling capabilities enabled by extreme scale computing platforms. This involves both the development of more accurate interatomic potentials and also the development of better algorithms for evaluating these potentials on advanced computing platforms. Most of this work is done using the LAMMPS molecular dynamics (MD) package. I lead the development of SNAP machine-learning interatomic potentials and the FitSNAP software.