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 heterogeneous computing (GPUs).
Experience
2024-present: Assistant Scientist, Materials Science Division, Argonne National Laboratory
2021-2023: Postdoctoral Researcher, Materials Science Division, Argonne National Laboratory
