Vibrational Properties of Hydroperoxyl Radical-Water Clusters Using Quantum Algorithms for Wavepacket Dynamics

Area of Science:

• Quantum Computing
• Computational Chemistry
• Atmospheric Chemistry

Background:

• HO2-water clusters are vital in atmospheric chemistry.
• Anharmonicity in these systems leads to multidimensional quantum nuclear effects.
• Delocalized hydrogen bond networks contribute to complex dynamics.

Purpose of the Study:

• To perform the first quantum computing simulation of wavepacket dynamics in HO2-water clusters.
• To utilize the Quantum Shannon Decomposition (QSD) method for representing quantum propagators.
• To validate quantum simulation results against classical methods.

Main Methods:

• Employed the Quantum Shannon Decomposition (QSD) method.
• Represented the quantum propagator using Ry, Rz, and CNOT quantum gates.
• Utilized Qiskit and a Python driver for quantum wavepacket simulation.

Main Results:

• The quantum simulation yielded a vibrational spectrum in excellent agreement with classical results.
• Demonstrated the feasibility of quantum computing for simulating nuclear dynamics in chemical systems.
• The simulation was successfully performed in one- and two-nuclear dimensions.

Conclusions:

• Quantum computing, via QSD, is a viable tool for simulating complex chemical dynamics.
• This proof-of-principle study paves the way for larger, more complex quantum simulations.
• Future work will involve tensor network strategies for higher-dimensional simulations.