Quantum computing for materials modelling applications in photovoltaics

复杂材料的精确模拟产生有用的见解，指导实验工作和技术进步。在光伏应用中，这些可以帮助提高太阳能电池的效率，耐用性和可制造性，这是行业的关键挑战。由于需要考虑量子效应，设计用于清洁能源使用的新材料，甚至完全了解现有材料，目前是一项重大挑战。标准的建模技术无法以足够的速度和/或准确性解决所需的问题，这意味着为了表征材料的特性，通常需要在实验室进行昂贵的实验。量子计算机可以代表量子力学系统，并且可以有效地解决当今最好的超级计算机无法解决的材料建模问题。这可以实现“在量子”材料的设计和选择，其中许多材料的性能筛选，而不需要进行实验。经过量子计算技术多年的发展，在某些针对性问题上，量子计算机的性能已经超过了世界上最快的超级计算机。然而，当前量子计算机的能力不足以使标准的量子模拟算法运行，因此开发有针对性的量子软件对于利用现有量子技术的潜力至关重要。在这个项目中，我们将开发高效的量子算法和软件来解决光伏发电中的建模问题。我们的算法将针对与最终用户合作开发的特定用例，同时足够通用以解决其他材料建模挑战。基于我们之前令人鼓舞的结果，我们期望在以前已知的算法复杂性上找到重大改进，减少模拟量子系统所需的资源，并将以前不可行的问题的解决方案变为现实。我们将在一个领先的量子硬件平台上实现我们的量子软件，并将根据我们的专家最终用户Oxford PV的要求以及UCL进行的经典模拟结果对其进行评估。我们的研究结果将使未来开发路线图的发展成为可能，并将为量子计算解决超出标准方法能力的硬材料建模挑战打开大门。

Accurate simulation of complex materials yields useful insights, guiding experimental efforts and technological advancements. In photovoltaic applications, these can help to increase solar cell efficiency, their durability and manufacturability, key challenges in the industry. Designing novel materials for clean energy use, or even gaining a full understanding of existing materials, is currently a major challenge due to the necessity of taking quantum effects into account. Standard modelling techniques are unable to solve the required problems with sufficient speed and/or accuracy, implying that costly experiments in the lab are often needed in order to characterise the properties of materials.Quantum computers can natively represent quantum-mechanical systems and could efficiently solve materials modelling problems that are beyond the reach of today's best supercomputers. This could enable "in quanto" materials design and selection, where many materials are screened for their properties without needing to perform experiments. After many years of development of quantum computing technology, quantum computers have outperformed the world's fastest supercomputers for certain targeted problems. Nevertheless, the capabilities of current quantum computers are insufficient to enable standard quantum simulation algorithms to be run, and therefore the development of targeted quantum software is critical to harness the potential of existing quantum technologies.In this project we will develop efficient quantum algorithms and software to solve modelling problems in photovoltaics. Our algorithms will be targeted at specific use-cases developed in collaboration with end-users, while being sufficiently general to address other materials modelling challenges. Based on our encouraging previous results, we expect to find significant improvements on previously known algorithmic complexities, reducing the resources required to simulate quantum systems, and bringing the solution of previously unfeasible problems into reach.We will implement our quantum software on a leading quantum hardware platform, and will evaluate it against the requirements of our expert end-users Oxford PV, and also against the results of classical simulation performed by UCL. Our results will enable the development of a roadmap for future exploitation and will open the door to quantum computing solving hard materials modelling challenges beyond the capability of standard methods.