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arXiv · 2403.08107

Simulation of a Diels-Alder Reaction on a Quantum Computer

Ieva Liepuoniute·Mario Motta·Thaddeus Pellegrini·Julia E. Rice·Tanvi P. Gujarati·Sofia Gil·Gavin O. Jones
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Abstract

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.

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Ieva Liepuoniute, Mario Motta, Thaddeus Pellegrini, Julia E. Rice, Tanvi P. Gujarati, Sofia Gil, Gavin O. Jones. 2024-03-12. Simulation of a Diels-Alder Reaction on a Quantum Computer. https://doi.org/10.1039/d4cp01314j

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