Ab Initio Calculations of Dissociation Energy of Water Molecule on Near-Term Quantum Devices Using the Pennylane Interface to Quantum Hardware

Fault-tolerant quantum computers may be far off, however solving real world quantum chemistry problems on near-term quantum devices is possible through the Pennylane which provides interface to use any of the quantum hardware provided by any of the quantum hardware providers such as IBM, Google or Microsoft. A demonstrated use of Pennylane to solve real world quantum chemical problems on near-term quantum devices is shown. Ab initio quantum chemical calculations of dissociation energy of water molecule on the near-term quantum hardware using the Pennylane interface yielded a dissociation energy comparable to experiment and therefore it is recommended that the quantum chemistry community use near-term quantum devices to leverage quantum computing advantage to solve quantum chemical problems.