Large-Scale Quantum Simulations for Optoelectronic Materials Design

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Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that quantum computers, which operate using the quantum states of matter rather than the 1's and 0's of traditional computers, will allow for higher accuracy when running chemical simulations. There has not yet been a convincing demonstration of this at scale, however. This proposal is a collaboration between Prof. Zachary Hudson, an expert on optoelectonic materials design, and OTI Lumionics Inc., Canada's leading private company working on organic light-emitting diode (OLED) technology. This project will develop large-scale quantum simulations for predicting the properties of materials for organic electronics. The iterative Qubit Coupled Cluster (iQCC) method will be used to calculate the electronic structures of optoelectronic materials, and to simulate their emission energies and emission spectra. These properties are critical to the design of OLED materials, since they principally determine their luminescent colours in a display. As quantum hardware powerful enough to run such large simulations does not yet exist, a purpose-built quantum simulator will be used to execute these simulations on classical hardware. This approach not only allows for much lower error rates than currently available quantum hardware, but will provide some of the first industrially relevant targets for the demonstration of quantum advantage - the point at which quantum computers reliably outperform classical hardware. Once these simulations have been validated, the team will then use iQCC to develop new advanced materials for organic electronics, demonstrating one of the first uses of quantum computing in materials design.