Several chemical processes, including a large subset of vibrational and vibronic problems, are difficult to simulate on a classical computer. In this area of study, quantum computers will likely be required in order to calculate properties of some molecules. To run such a simulation on a digital quantum computer, an encoding must be chosen to map the vibrational degrees of freedom to a set of qubits. We present a general process for performing these encodings, demonstrating a trade-off between qubit counts and operation counts when considering several encoding types. Converting between encodings in the middle of a simulation is shown to often be advantageous. The most efficient encoding strategy is heavily dependent on both the problem type and the number of vibrational quanta required per mode, though clear trends are present. In most of the simulation scenarios we considered, our novel methods lower the quantum resource requirements compared to previous encoding strategies, which may allow for larger vibrational problems to be simulated on near-term quantum devices.

Resource trade-offs for quantum simulation of molecular vibrations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.