Computational Materials Discovery at Room Temperature: towards Net Zero

环境可持续性是我们这一代人面临的巨大挑战。我们以一种不可持续的方式生产能源，绿色能源在世界范围内仍然是少数。一旦产生了这些能量，其中大部分就会因为低效使用而被浪费，当他们的笔记本电脑坚持加热而不是利用所有可用能量来运行更快时，每个人都经历过这种情况。然而，这种日常体验令在数据中心浪费的能量相形见绌，数据中心为推动我们越来越多地使用信息技术而浪费的能量，从社交网络到银行交易。这个问题的规模，以及我们迄今无法找到可行的解决方案，表明有必要采取根本性的解决方案。从历史上看，人类发展的主要时代都是由材料所定义的科学和技术突破推动的：石器时代、铁器时代，一直到我们现在的硅时代。要维持我们的生活水平，同时确保我们不会给地球的气候和环境带来灾难性的变化，唯一的办法可能是问自己一个问题：什么样的材料应该为人类下一个可持续的时代提供动力？我们知道有一种叫做拓扑材料的奇异材料，它可以携带电流，而不会损失能量。这些材料可以极大地减少能源浪费。挑战是什么？目前已知的拓扑材料仅存在于接近绝对零度的温度，约为零下273摄氏度，因此无法实现实际应用。我们还知道被称为单线态裂变材料的材料，与硅等传统材料相比，它从吸收太阳光中产生的能量是硅材料的两倍。这些材料可以将太阳能电池的效率提高一倍。挑战是什么？我们还没有确定一种最佳的单线态裂变材料，可以适当地集成到太阳能电池设备中。在这个项目中，我们打算发现人类下一个可持续发展阶段的驱动材料。材料的实验发现是一个缓慢、昂贵而且往往是偶然的过程。取而代之的是，我们计划在虚拟实验室中发现新材料，由我们新颖、更有效的方法来求解量子力学方程，这些方程描述了物质的基本微观行为。材料的计算设计以低成本和快速周转提供微观洞察，使材料发现成为一个可预测的过程，而不是一个幸运的过程。由于量子力学是一种描述所有可见物质的理论-从单个氢原子到DNA链，再到复杂材料-我们为材料发现开发的计算工具适用于各种材料科学问题。因此，我们建议以量子力学的发展为基础，解决能源挑战中的两个核心问题：高效的能源利用，通过寻找室温拓扑材料来实现低功率电子设备并减少能源浪费；以及高效的能源产生，通过寻找可以将太阳能电池的效率提高一倍的单态裂变材料。这些发展将有助于加快向新的可持续时代的过渡。

Environmental sustainability is the great challenge of our generation. We produce energy in an unsustainable manner, with green energy sources still in the minority worldwide. Once this energy is produced, most of it is wasted due to inefficient use, something everyone has experienced when their laptop insists on heating up rather than harnessing all available energy to run faster. And yet this everyday experience dwarfs the amounts of energy wasted in data centres to power our increasingly large use of information technology, from social networks to bank transactions. The scale of the problem, and our inability to find a viable solution thus far, suggest that a radical solution is necessary.Historically, the major eras of human development have been driven by scientific and technological breakthroughs defined by the materials that enabled them: the stone age, the iron age, all the way to our current silicon age. The only way to maintain our standards of living while making sure that we do not cause cataclysmic changes to Earth's climate and environment may be to ask ourselves the question: What material should power the next sustainable age for humanity?We know of exotic materials, called topological materials, that can carry currents without energy losses. These materials could dramatically reduce energy waste. What is the challenge? The currently known topological materials only exist at temperatures close to the absolute zero, about negative 273 degrees Celsius, therefore rendering practical applications impossible.We also know of materials, called singlet-fission materials, that can generate twice as much energy from absorbing solar light compared to conventional materials like silicon. These materials could double the efficiencies of solar cells. What is the challenge? We are yet to identify an optimal singlet-fission material that can be properly integrated in a solar cell device.In this project we propose to discover the driver materials for the next sustainable stage of human development. The experimental discovery of materials is a slow, costly, and often serendipitous process. Instead, we propose to discover new materials in a virtual laboratory, powered by our novel, more efficient ways of solving the equations of quantum mechanics, which describe the fundamental microscopic behaviour of matter. The computational design of materials provides microscopic insights at small cost and with fast turnover, making materials discovery a predictive, rather than a lucky, process.As quantum mechanics is a theory that describes all of visible matter - from a single hydrogen atom, to a strand of DNA, to a complex material - the computational tools we develop for materials discovery are applicable to all sorts of materials science problems. We therefore propose to build on our developments in quantum mechanics to tackle two of the core questions in the energy challenge: efficient energy use, by searching for room-temperature topological materials to enable low-power electronics and reduce energy waste; and efficient energy generation, by searching for singlet-fission materials that can double the efficiency of solar cells. These developments will help accelerate the transition to the new sustainable age.