Simulation of a Diels-Alder Reaction on a Quantum Computer

Understand

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.