Large-Scale Quantum Simulations for Optoelectronic Materials Design

光电材料设计的大规模量子模拟

• 批准号: 570426-2021
• 负责人: Hudson, Zachary
• 金额: $ 11.96万
• 依托单位: University of British Columbia
• 依托单位国家: 加拿大
• 项目类别: Alliance Grants
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=720974
• 关键词: Large; Scale; Quantum; Simulations; Optoelectronic

Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that quantum computers, which operate using the quantum states of matter rather than the 1's and 0's of traditional computers, will allow for higher accuracy when running chemical simulations. There has not yet been a convincing demonstration of this at scale, however. This proposal is a collaboration between Prof. Zachary Hudson, an expert on optoelectonic materials design, and OTI Lumionics Inc., Canada's leading private company working on organic light-emitting diode (OLED) technology. This project will develop large-scale quantum simulations for predicting the properties of materials for organic electronics. The iterative Qubit Coupled Cluster (iQCC) method will be used to calculate the electronic structures of optoelectronic materials, and to simulate their emission energies and emission spectra. These properties are critical to the design of OLED materials, since they principally determine their luminescent colours in a display. As quantum hardware powerful enough to run such large simulations does not yet exist, a purpose-built quantum simulator will be used to execute these simulations on classical hardware. This approach not only allows for much lower error rates than currently available quantum hardware, but will provide some of the first industrially relevant targets for the demonstration of quantum advantage - the point at which quantum computers reliably outperform classical hardware. Once these simulations have been validated, the team will then use iQCC to develop new advanced materials for organic electronics, demonstrating one of the first uses of quantum computing in materials design.

准确预测材料特性的量子化学模拟是量子计算最受期待的应用之一。人们普遍认为，量子计算机使用物质的量子态而不是传统计算机的 1 和 0 来运行，因此在运行化学模拟时将具有更高的精度。然而，目前还没有令人信服的大规模证明。该提案是光电材料设计专家 Zachary Hudson 教授与加拿大领先的有机发光二极管 (OLED) 技术私营公司 OTI Lumionics Inc. 的合作成果。该项目将开发大规模量子模拟来预测有机电子材料的特性。迭代量子位耦合簇（iQCC）方法将用于计算光电材料的电子结构，并模拟其发射能量和发射光谱。这些特性对于 OLED 材料的设计至关重要，因为它们主要决定了显示器中的发光颜色。由于尚不存在足够强大的量子硬件来运行如此大规模的模拟，因此将使用专门构建的量子模拟器在经典硬件上执行这些模拟。这种方法不仅允许比当前可用的量子硬件低得多的错误率，而且还将为展示量子优势提供一些第一个与工业相关的目标，即量子计算机可靠地优于经典硬件的点。一旦这些模拟得到验证，该团队将使用 iQCC 开发用于有机电子学的新型先进材料，展示量子计算在材料设计中的首批应用之一。