Reaction dynamics on a quantum computer

The study of quantum chemistry is expected to be a principal use of emergent quantum computing devices. The ability of quantum computers to efficiently provide highly accurate electronic structure data could have major consequences where such accuracy is required, such as in the prediction of the kinetics and dynamics of chemical reactions. However, such simulations often require vast numbers of electronic structure calculations, potentially exacerbating resource limitations of small-scale quantum devices.

In this talk, we present theoretical results characterising the quantum resources required for the simulation of reactions involving small numbers of light atoms through semi-classical trajectory simulation. We consider how this process can be aided by recent optimisations to variational quantum algorithms. Finally, we report simulation results and discuss experimental progress to this end.