Simulation of chemical isomerization reaction dynamics on an NMR quantum simulator

Peter Russegger

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.

Dawei Lu, Nanyang Xu, Boruo Xu +5 more

Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future.

Momoji Kubo

Xin Tao, Shijie Wei, Julen Simon Pedernales +2 more

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.