Quantum computing for molecular electronic structure

分子电子结构的量子计算

• 批准号: 531971-2018
• 负责人: Izmaylov, Artur
• 金额: $ 1.82万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Collaborative Research and Development Grants
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=681079
• 关键词: Quantum; computing; molecular; electronic; structure

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 Rigetti 19Q (Rigetti Computing, California, USA). These developments will be able to removethe main bottleneck in the computational search process not only for OLEDs but in many molecular designprocesses: pharmaceutical compounds, solar cell materials, compounds of portable batteries, better catalysts forvarious chemical reactions, to name a few. Building a general computer code that can involve the quantumcomputers to solve this wide range of problems will provide a long-term potential boost to many sectors ofCanadian economy.

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，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是这一发展的核心。新兴的量子计算技术有望在执行必要的计算时实现前所未有的准确性和效率。然而，没有通用的程序来让量子计算机参与这些计算。换句话说，不仅没有常规使用的软件来完成这项任务，而且甚至没有一个可以用于量子计算机的计算问题的一般公式。这个建议的主要目的是创建一个通用的程序，其中分子结构将是一个输入，一个计算问题，制定明确的量子计算机将是一个输出。OTI Lumionics将使用该程序在Rigetti 19 Q（Rigetti Computing，加州，USA）上执行计算搜索。这些发展将能够消除计算搜索过程中的主要瓶颈，不仅对于OLED，而且在许多分子设计过程中：药物化合物，太阳能电池材料，便携式电池的化合物，更好的催化剂用于各种化学反应，仅举几例。建立一个通用的计算机代码，可以涉及量子计算机来解决这一广泛的问题，将提供一个长期的潜在推动加拿大经济的许多部门。