Simulation of a Diels-Alder reaction on a quantum computer

• Published in: Physical chemistry chemical physics : PCCP 2024-10, Vol.26 (38), p.25181-25191
• Main Authors: Liepuoniute, Ieva, Motta, Mario, Pellegrini, Thaddeus, Rice, Julia E, Gujarati, Tanvi P, Gil, Sofia, Jones, Gavin O
• Format: Article
• Language: English
• Subjects: Activation analysis; Algorithms; Chemical reactions; Cyclopentadiene; Diels-Alder reactions; Ethylene; Hardware; Perturbation theory; Quantum chemistry; Quantum computers; Quantum entanglement; Qubits (quantum computing); Workflow
• ISSN: 1463-9076; 1463-9084; 1463-9084
• DOI: 10.1039/d4cp01314j

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 barrier 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 for performing quantum chemistry simulations on quantum hardware to predict activation barriers in agreement with those predicted by CASCI. The simulation of chemical reactions is an anticipated application of quantum computers.