Coherent state versus localized state quantum dynamics of isomerization reactions

Dawei Lu

Kuntal Halder, Narendra N. Hegade, Bikash K. Behera +1 more

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.

Dawei Lu, Nanyang Xu, Rui‐Xue Xu +4 more

Quantum simulation can beat current classical computers with minimally a few tens of qubits. Here we report an experimental demonstration that a small nuclear-magnetic-resonance quantum simulator is already able to simulate the dynamics of a prototype laser-driven isomerization reaction using engineered quantum control pulses. The experimental results agree well with classical simulations. We conclude that the quantum simulation of chemical reaction dynamics not computable on current classical computers is feasible in the near future.

Rocco Martinazzo

К. М. Салихов

元一 大津, Motoichi Ohtsu