Simulation of a Diels-Alder Reaction on a Quantum Computer

• URL: http://arxiv.org/abs/2403.08107v1
• Date: Tue, 12 Mar 2024 22:29:07 GMT
• Title: Simulation of a Diels-Alder Reaction on a Quantum Computer
• Authors: Ieva Liepuoniute, Mario Motta, Thaddeus Pellegrini, Julia E. Rice, Tanvi P. Gujarati, Sofia Gil, Gavin O. Jones
• Abstract summary: This study explores the potential applications of quantum algorithms and hardware in investigating chemical reactions. Our goal is to calculate the activation barrier of a reaction between ethylene and cyclopentadiene forming a transition state. We conduct simulations on IBM quantum hardware using up to 8 qubits, and compute accurate activation barriers.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• 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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