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Sijia Dong

Postdoctoral Appointee


I develop computational strategies combining first principles simulation methods and machine learning for advanced characterization of large molecular systems and materials. One special focus is the accelerated prediction of optical properties for complex systems.

Research Interests

  • Develop data-driven and first-principles-based simulation methods for chemistry and materials science
  • Molecular engineering for renewable energy and biological applications
  • Strongly correlated systems
  • Photoexcitation
  • Multiscale simulations
  • Automated science