Large-Scale Quantum Simulations for Optoelectronic Materials Design

准确预测材料性质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运行，在运行化学模拟时将允许更高的准确性。然而，还没有令人信服的大规模证明这一点。该方案由光电子材料设计专家Zachary哈德逊教授和OTI Lumionics Inc.合作，加拿大领先的私营公司，致力于有机发光二极管（OLED）技术。该项目将开发用于预测有机电子材料性质的大规模量子模拟。迭代量子比特耦合团簇（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它们在显示器中的发光颜色。由于还不存在强大到足以运行如此大规模模拟的量子硬件，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目前可用的量子硬件低得多的错误率，而且将为量子优势的演示提供一些第一个工业相关的目标-量子计算机可靠地优于经典硬件。一旦这些模拟得到验证，该团队将使用iQCC为有机电子产品开发新的先进材料，展示量子计算在材料设计中的首批用途之一。

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.