Issue 38, 2024

Simulation of a Diels–Alder reaction on a quantum computer

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 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.

Graphical abstract: Simulation of a Diels–Alder reaction on a quantum computer

Article information

Article type
Paper
Submitted
28 Mar 2024
Accepted
17 Sep 2024
First published
24 Sep 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 25181-25191

Simulation of a Diels–Alder reaction on a quantum computer

I. Liepuoniute, M. Motta, T. Pellegrini, J. E. Rice, T. P. Gujarati, S. Gil and G. O. Jones, Phys. Chem. Chem. Phys., 2024, 26, 25181 DOI: 10.1039/D4CP01314J

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