Adiabatic Quantum Computing of Molecular Electronic Structure on the 2000Q D-Wave Quantum Computer

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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 2000Q D-Wave quantum computer (D-Wave Systems, Vancouver BC). These developments willbe able to remove the main bottleneck in the computational search process not only for OLEDs but in manymolecular design processes: pharmaceutical compounds, solar cell materials, compounds of portable batteries,better catalysts for various chemical reactions, to name a few. Building a general computer code that caninvolve the D-Wave quantum computer to solve this wide range of problems will provide a long-term potentialboost to many sectors of Canadian economy.