Digital Quantum Simulation of Laser-Pulse Induced Tunneling Mechanism in Chemical Isomerization Reaction

TL;DR

This paper demonstrates the use of quantum computers to simulate laser-induced isomerization reactions, revealing tunneling mechanisms with high accuracy, showcasing quantum advantage in chemical reaction simulations.

Contribution

It presents an exact quantum simulation of a chemical isomerization process using discretized Hamiltonian decomposition and Walsh-series approximation on IBM's quantum platform.

Findings

Reaction proceeds via tunneling through a potential barrier

Final quantum state matches theoretical predictions

Quantum simulation is efficient for complex chemical dynamics

Abstract

Using quantum computers to simulate polyatomic reaction dynamics has an exponential advantage in the amount of resources needed over classical computers. Here we demonstrate an exact simulation of the dynamics of the laser-driven isomerization reaction of asymmetric malondialdehydes. We discretize space and time, decompose the Hamiltonian operator according to the number of qubits and use Walsh-series approximation to implement the quantum circuit for diagonal operators. We observe that the reaction evolves by means of a tunneling mechanism through a potential barrier and the final state is in close agreement with theoretical predictions. All quantum circuits are implemented through IBM's QISKit platform in an ideal quantum simulator.