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Wenzhe Yu

Postdoctoral Appointee



  • Ph.D., Materials Science, Duke University (2020)
  • B.S., Material Physics, Fudan University (2014)

Research interests

  • First-principles modeling of molecules, solids, surfaces, interfaces, defects, and nanostructures with applications in clean energy and quantum technologies.
  • Development of large-scale electronic structure theory, particularly density-functional theory for 10k+ atoms and many-body perturbation theory for 1k+ atoms.
  • Method and software development targeting high-performance computing, exascale computing, and heterogenous computing (GPUs).