Quantum computing for molecular electronic structure

点击翻译按钮获取中文摘要

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 portable electronic devices, flat-screen TVs, and ultra-thin desk 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 not 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 Rigetti 19Q (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 quantum computers to solve this wide range of problems will provide a long-term potential boost to many sectors of Canadian economy.