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Materials Theory and Modeling Group

Dr. Lan Li’s research group develops and applies computer-based theoretical methodologies to capture structure-property-performance relationships and design materials for desired device performance. Current research encompasses of:

  • Nuclear materials and sensor devices
  • DNA network arrays for solar energy harvesting and quantum computing applications
  • Magnetism, transport and quantum phenomena in nanoscaled materials
  • Infrastructure development for computational modeling research
  • Multiscale modeling techniques, e.g. hybrid quantum mechanics/molecular mechanics, phase-field modeling coupled with first-principles quantum simulation, and a combination of experiment, modeling, and data science
Multiscale modeling techniques
Research Modeling





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