First-principles modeling of molecules, solids, defects, surfaces, interfaces, and nanostructures with applications in quantum and energy technologies.
Development of large-scale electronic structure theory, particularly density-functional theory, many-body perturbation theory, and quantum embedding for thousands of atoms utilizing high-performance computing.
Development of machine learning and data-driven approaches for materials and quantum simulations.
Experience
2024-present: Assistant Scientist, Materials Science Division, Argonne National Laboratory
2021-2023: Postdoctoral Researcher, Materials Science Division, Argonne National Laboratory
