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.
@article{arxiv.2403.08107,
title = {Simulation of a Diels-Alder Reaction on a Quantum Computer},
author = {Ieva Liepuoniute and Mario Motta and Thaddeus Pellegrini and Julia E. Rice and Tanvi P. Gujarati and Sofia Gil and Gavin O. Jones},
journal= {arXiv preprint arXiv:2403.08107},
year = {2024}
}