Simulation of a Diels-Alder Reaction on a Quantum Computer
The simulation of chemical reactions is an anticipated application of quantum
computers. Using a Diels-Alder reaction as a test case, in this study we
explore the potential applications of quantum algorithms and hardware in
investigating chemical reactions. Our specific goal is to calculate the
activation barrier of a reaction between ethylene and cyclopentadiene forming a
transition state. To achieve this goal, we use quantum algorithms for near-term
quantum hardware (entanglement forging and quantum subspace expansion) and
classical post-processing (many-body perturbation theory) in concert. We
conduct simulations on IBM quantum hardware using up to 8 qubits, and compute
accurate activation barriers in the reaction between cyclopentadiene and
ethylene by accounting for both static and dynamic electronic correlation. This
work illustrates a hybrid quantum-classical computational workflow to study
chemical reactions on near-term quantum devices, showcasing the potential of
quantum algorithms and hardware in accurately calculating activation barriers.
Ieva Liepuoniute Mario Motta Thaddeus Pellegrini Julia E. Rice Tanvi P. Gujarati Sofia Gil Gavin O. Jones