Generative and surrogate models to accelerate GW/BSE workflows, including latent representations for screened Coulomb interactions and uncertainty-aware property prediction.
Many-body perturbation theory for colloidal nanocrystals and molecule/metal interfaces; ligand exchange thermodynamics, optical transitions, and environment-induced screening.
Photocatalytic and electrochemical hydrogen isotope exchange using quantum dots; mechanistic modeling of proton-coupled electron transfer in complex pharmaceuticals.
Workflow automation, MPI-enabled screening, and reproducible data management for exascale systems; contributions to WEST/BerkeleyGW utilities and PyTorch-driven surrogates.