Weitao Yang

Weitao Yang is Philip Handler Distinguished Professor of Chemistry and Physics at Duke University. He develops quantum mechanical methods for simulating large systems, including linear-scaling DFT, QM/MM for enzymes, and machine learning potentials. Research enables accurate predictions of electronic properties and biomolecular behavior.

Recent publications focus on ML-enhanced biomolecular simulations, core-level spectroscopy, and double excitations. Awards include the ACS Computers in Chemical Research Award (2012) and IAQMS Medal (1997).

Funded by NIH, NSF, and Lam Research for enzyme simulations and etching process studies. Teaches physical chemistry and quantum mechanics courses.