Grant: Alliance Grants

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. This proposal is a collaboration between Prof. Zachary Hudson, an expert on the design of materials for organic electronics, 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 luminescent materials for display and solid-state lighting technology. The iterative Qubit Coupled Cluster (iQCC) method will be used to calculate the electronic structures of these materials, and to simulate their emission colours and electronic properties. These are critical to the design of OLEDs since they determine what colours will appear to the viewer in the pixels of a display. Since quantum hardware powerful enough to run such large simulations does not yet exist, we will make use of a purpose-built quantum simulator developed by OTI to execute these calculations on classical computers. This approach is designed to minimize the errors rates of the calculations relative to what is possible with current quantum computers, and to provide the first targets for demonstrating quantum advantage - the superiority of quantum computers relative to classical hardware. We will also use the iQCC method to design new materials in silico followed by the deployment of these materials in functional devices, demonstrating a quantum-driven workflow for materials design.