The Physics and Chemistry of Materials group performs simulations of materials and chemical processes across multiple time- and length-scales, from the atomic to the continuum. Our research areas include studies of atoms, molecules, solids (including metals, semiconductors, and high explosives), liquids, gases, and plasmas using a wide range of techniques ranging from electronic structure and molecular dynamics methods to continuum models and data science algorithms.
Our focus is on both development and application of theoretical capabilities to address DOE priorities in stockpile stewardship, nuclear energy, and clean and renewable energy.