Simulation of a Diels-Alder reaction on a quantum computer

Area of Science:

• Quantum Computing
• Computational Chemistry
• Chemical Reaction Dynamics

Background:

• Quantum computers are expected to revolutionize chemical reaction simulations.
• Accurate calculation of activation barriers is crucial for understanding reaction mechanisms.
• Near-term quantum devices offer a platform for exploring complex chemical systems.

Purpose of the Study:

• To explore quantum algorithms and hardware for investigating chemical reactions.
• To calculate the activation barrier of the Diels-Alder reaction between ethylene and cyclopentadiene.
• To demonstrate a hybrid quantum-classical workflow for quantum chemistry simulations.

Main Methods:

• Utilized entanglement forging and quantum subspace expansion algorithms.
• Employed classical post-processing with many-body perturbation theory.
• Conducted simulations on IBM quantum hardware using up to 8 qubits.

Main Results:

• Computed accurate activation barriers for the ethylene-cyclopentadiene reaction.
• Accounted for both static and dynamic electronic correlation.
• Achieved results in agreement with Configuration Interaction calculations (CASCI).

Conclusions:

• A hybrid quantum-classical workflow enables chemical reaction studies on near-term quantum devices.
• Quantum hardware can be used for quantum chemistry simulations to predict activation barriers.
• This approach demonstrates the potential of quantum computing in computational chemistry.