Theory, Modeling, and Simulation Group

The Theory, Modeling, and Simulation Group is part of the Material Data Division at NIST. The group develops, validates, and applies fundamental methods involving theory, modeling, and simulation to understand complex biological, chemical, and materials systems ultimately to enable property prediction and behavior analysis underpinning technologies essential to the U.S. economy. The group establishes accuracy of theory, modeling, and simulation in these areas by developing reference data for stakeholders and collaborating with bench scientists to provide insights connecting their measurements to processes and structures at length scales of interest, ranging from electronic structure and atoms to molecules and particles as appropriate.