Quantum computing electronic structure methods for material development

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The proposed research seeks to develop reformulations of the electronic structure problem for calculating electronic properties of molecules on both quantum and classical computers. With the results, we expect to develop software packages able to perform calculations that will facilitate the search for compounds suitable for organic light-emitting diodes (OLEDs). Our industrial partner, OTI Lumionics, is developing more flexible and energy efficient OLEDs, which are crucial to the advancement of many imaging and light emitting technologies, such as portable electronic devices, flat-screen TVs, and ultra-thin desk lamps. The computational search for better materials is at the heart of OTI's developments. Our proposed research will assist in that search. Emerging technologies of quantum computing promise unprecedented accuracy and efficiency in performing the necessary calculations. However, the immediate application of quantum computers is hampered by the limited quantity and quality of available quantum resources. Thus, it is crucial to develop computationally frugal algorithms, utilizing existing quantum computers in full. Another thrust of our research will be using ideas from quantum computing algorithm development to improve calculation schemes on classical computers. Using our expertise in quantum theory, and OTI's industrial expertise and infrastructure, we aim to create novel, efficient techniques in which a molecular structure will be an input and electronic properties that are crucial for material development will be an output. These developments will remove the main bottleneck in the computational search process, not only for OLEDs but also 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 quantum computers to solve this wide range of problems promises to give a long-term boost to many sectors of the Canadian economy.