• Physics and chemistry of materials from first-principles electronic structure modeling
  • First-principles thermodynamics
  • Rational design of materials
  • Atomic structure modeling of materials using quantum mechanics derived potentials
  • Mapping electronic and atomic structure to properties of materials
  • Understanding structure, property, and processing relation of materials
  • Accelerating design of novel materials using modeling and experiments
  • Electronic, atomic, and continuum modeling of dislocations
  • Materials for energy conversion and storage and optoelectronic devices