Abstract: Simulating the electronic structure of large molecular systems can greatly facilitate the design of molecules for solar to chemical energy conversion and chemical synthesis. However, accurate first-principles simulations of the electronic structure of macromolecules are usually computationally expensive, especially those that involve strong electron correlation. In this talk, I will start from our motivating application on photoenzymes and discuss our computational strategies, including physics-based simulations, data-driven methods, and quantum computing, particularly quantum annealing, to tackle this challenge. Most development for electronic structure theory on quantum computers to date are for gate-based quantum computing. Quantum annealing provides an alternative route to solving the electronic structure problem and can potentially be advantageous due to the large number of available qubits on the commercial quantum annealer and robustness to noise. I will discuss our strategy to utilize symmetry-adapted encoding and the variational principle to reduce the number of qubits needed for electronic structure theory on quantum annealers.

Short Bio: Dr. Sijia Dong is an assistant professor in the Department of Chemistry and Chemical Biology at Northeastern University, with affiliations in the Department of Physics and the Department of Chemical Engineering. She received her PhD in Chemistry from California Institute of Technology in 2017, advised by Prof. William A. Goddard III. She carried out her postdoctoral research at the University of Minnesota with Prof. Donald G. Truhlar and Prof. Laura Gagliardi, and then at Argonne National Laboratory with Prof. Giulia Galli. Research in the Dong Lab focuses on developing and applying physics-based and data-driven computational methods on both classical and quantum computers to accelerate chemical discoveries. Sijia has been selected a Scialog Fellow for Automating Chemical Laboratories by Research Corporation for Science Advancement, has won the American Chemical Society COMP OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award, has won the Northeastern University College of Science Excellence in Mentorship Award, has a Maximizing Investigators’ Research Award for Early Stage Investigators from the National Institutes of Health, and is recognized as an Emerging Investigator by the Journal of Chemical Physics, American Institute of Physics. Sijia also co-chairs the Early Career Board of the Journal of Chemical Theory and Computation.