Quantum computing electronic structure methods for material development

用于材料开发的量子计算电子结构方法

• 批准号: 577613-2022
• 负责人: Izmaylov, ArturAF
• 金额: $ 17.48万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Alliance Grants
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=762155
• 关键词: Quantum; computing; electronic; structure; methods

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.

拟议的研究旨在开发电子结构问题的重新表述，用于在量子计算机和经典计算机上计算分子的电子性质。有了这些结果，我们希望开发出能够进行计算的软件包，这将有助于寻找适合有机发光二极管（OLED）的化合物。我们的工业合作伙伴OTI Lumionics正在开发更灵活、更节能的OLED，这对许多成像和发光技术的进步至关重要，如便携式电子设备、平板电视和超薄台灯。通过计算寻找更好的材料是OTI发展的核心。我们提出的研究将有助于这一搜索。 新兴的量子计算技术在执行必要的计算时具有前所未有的准确性和效率。然而，量子计算机的直接应用受到可用量子资源数量和质量的限制。因此，充分利用现有的量子计算机，开发计算简单的算法至关重要。我们研究的另一个重点将是利用量子计算算法开发的思想来改进经典计算机上的计算方案。利用我们在量子理论方面的专业知识，以及OTI的工业专业知识和基础设施，我们的目标是创造新颖，高效的技术，其中分子结构将是输入，对材料开发至关重要的电子特性将是输出。 这些发展将消除计算搜索过程中的主要瓶颈，不仅适用于OLED，而且适用于许多分子设计过程：药物化合物，太阳能电池材料，便携式电池的化合物，用于各种化学反应的更好的催化剂，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，有望为加拿大经济的许多部门提供长期的推动。