Seminar: Phillip W. K. Jensen, Dept of chemistry, University of Copenhagen

Molecular properties on quantum computers: Hyperfine coupling constants on IBM Torino device

The talk will focus on our recent study on computing hyperfine coupling constants using IBM Torino device for a set of small radicals (link to paper:https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c00893). I will begin by introducing the orbital-optimized VQE, which is the quantum algorithm employed in this work. I’ll then show our quantum hardware results and compare these results with classical benchmark calculations. Finally, I will present our multimethod error strategies to clean up the quantum hardware results, which is necessary for obtaining reliable molecular properties in the NISQ era.