Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices

Understand

Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules.

• We show herein that the number of qubits required for simulations on a quantum computer can be reduced by limiting the number of orbitals in the active space.
• Thus, we have utilized ans\"atze that approximate exact classical matrix eigenvalue decomposition methods (Full Configuration Interaction).
• Such methods are appropriate for computations with the Variational Quantum Eigensolver algorithm to perform computational investigations on the rearrangement of the lithium superoxide dimer with both quantum simulators and quantum devices.