Quantum computing algorithms for accurate electronic structure calculations

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OTI Lumionics is developing more flexible and energy efficient organic light emitting diodes (OLEDs), which**are crucial for the further advancement of many imaging and light emitting technologies such as screens for**portable electronic devices, flat-screen TVs, and various lamps. Computational search for better materials is at**the heart of this development. New emerging technologies of quantum computing promise unprecedented**accuracy and efficiency in performing the necessary calculations. However, there are no general procedures in**place to engage the quantum computer in these calculations. In other words, not only there is no routinely used**software for this task but also there is no even a general formulation of a computational problem that can be**used for the quantum computer. The main aim of this proposal is to create a universal procedure where a**molecular structure will be an input and a computational problem formulated in terms clear for the quantum**computer will be an output. This procedure will be used by OTI Lumionics for performing the computational**search on the 2000Q D-Wave quantum annealer (D-Wave Systems, Vancouver BC)**and Rigetti 19Q universal-gate quantum computer (Rigetti Computing, California, USA). These developments**will be able to remove the main bottleneck in the computational search process not only for OLEDs but in**many molecular 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**can involve the D-Wave and Rigetti 19Q quantum computers to solve this wide range of problems will provide**a long-term potential boost to many sectors of economy.