Quantum computing for molecular electronic structure

OTI Lumionics正在开发更灵活、更节能的有机发光二极管(OLED)，这 对许多成像和发光技术的进一步发展至关重要，例如便携式 电子设备、平板电视和超薄台灯。对更好材料的计算搜索在 这一发展的核心。量子计算新技术的前景是前所未有的 执行必要的计算的准确性和效率。但是，中没有通用的程序 让量子计算机参与这些计算的地方。换句话说，不仅没有例行公事地使用 对于这项任务，软件甚至还没有一个通用的计算问题的公式可以 用于量子计算机。这项提案的主要目的是创建一个通用程序，其中 分子结构将是一个输入，并且是一个用量子术语表述的计算问题 计算机将是一种输出。OTI Lumionics将使用此程序执行计算 搜索Rigetti 19Q(Rigetti计算，美国加利福尼亚州)。这些发展将能够移除 计算搜索过程中的主要瓶颈不仅是有机发光二极管，而且是许多分子设计 工艺：药物化合物、太阳能电池材料、便携式电池化合物、更好的催化剂 各种化学反应，仅举几例。建立一个通用的计算机代码，可以涉及到量子 解决这一广泛问题的计算机将为许多部门提供长期的潜在推动力 加拿大经济。

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.