Quantum computing for molecular electronic structure

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OTI Lumionics is developing more flexible and energy efficient organic light emitting diodes (OLEDs), whichare crucial for the further advancement of many imaging and light emitting technologies such as portableelectronic devices, flat-screen TVs, and ultra-thin desk lamps. Computational search for better materials is atthe heart of this development. New emerging technologies of quantum computing promise unprecedentedaccuracy and efficiency in performing the necessary calculations. However, there are no general procedures inplace to engage the quantum computer in these calculations. In other words, not only there is no routinely usedsoftware for this task but also there is not even a general formulation of a computational problem that can beused for the quantum computer. The main aim of this proposal is to create a universal procedure where amolecular structure will be an input, and a computational problem formulated in terms clear for the quantumcomputer will be an output. This procedure will be used by OTI Lumionics for performing the computationalsearch on the Rigetti 19Q (Rigetti Computing, California, USA). These developments will be able to removethe main bottleneck in the computational search process not only for OLEDs but in many molecular designprocesses: pharmaceutical compounds, solar cell materials, compounds of portable batteries, better catalysts forvarious chemical reactions, to name a few. Building a general computer code that can involve the quantumcomputers to solve this wide range of problems will provide a long-term potential boost to many sectors ofCanadian economy.