2023年3月28日

riverlane领导的研究展示了量子计算机如何模拟材料以减少人类对环境的影响内部简介研究人员表示，量子算法可以模拟许多工业化学过程中使用的催化剂，有望减少对环境的影响。经过纠错的量子计算机可以模拟氧化镍和氧化钯，这两种物质是制造一系列化学品和燃料过程中的重要材料。关键引文:“我们的算法可以实现大型固态系统的量子模拟，其运行时间通常与更小的分子系统相关。这项工作为未来在纠错量子计算机上对材料进行实际模拟铺平了道路。——alexsei Ivanov, Riverlane量子科学家研究人员开发了量子算法来模拟许多工业化学过程中使用的催化剂，有望减少从燃料电池到石化产品和氢气生产的一切对环境的影响。这项研究由世界上第一家量子工程公司Riverlane和可持续技术的全球领导者Johnson Matthey共同完成，并发表在《物理评论研究》上。这篇论文展示了一个经过误差修正的量子计算机如何模拟氧化镍和氧化钯，它们是多相催化中的重要材料，多相催化是一种用于制造各种化学品和燃料的过程。“我们的算法能够对大型固态系统进行量子模拟，其运行时间通常与更小的分子系统相关。这项工作为未来在纠错量子计算机上对材料进行实际模拟铺平了道路，”Riverlane的量子科学家、论文的主要作者阿列克谢·伊万诺夫博士解释道。许多材料由于其复杂的量子性质，在普通计算机上模拟具有挑战性。 This is where quantum computers can help but, until now, most of the research has focussed on the simulation of molecules, not materials. This is because materials have additional structure, such as translational symmetry or periodicity. “Commonly used classical computational methods often rely on approximations that may not be well justified for certain materials, including strongly correlated metal oxides, leading to unsatisfactory performance,” according to Dr Tom Ellaby, an R&D scientist at Johnson Matthey. Dr Rachel Kerber, senior scientist at Johnson Matthey, said: "Quantum simulations could provide a means for us to model many of these materials, which are often of great interest to researchers in catalysis and materials science in general." The researchers leveraged concepts developed in classical computational condensed matter research to develop the new quantum algorithm. “In this work, we asked ourselves a question: How can we modify an existing molecular algorithm to take advantage of the material’s structure? We figured out how to do this and, as a result, our modifications to the existing quantum algorithm reduce the quantum resource requirements. So, future quantum computers require far fewer qubits and a reduced circuit depth, compared to when prior quantum algorithms without any modification,” Dr Christoph Sunderhauf, senior quantum scientist at Riverlane and the paper’s co-author, said. “The main caveat here is that we will have to wait until someone actually builds a sufficiently large error-corrected quantum computer.” Today’s quantum computers have a few hundred quantum bits (qubits), at most, limiting the usefulness of these machines. But quantum computers must scale up by orders of magnitude to reach error correction and unlock applications across multiple industries. To reach error-correction sooner, Riverlane is building the operating system for error-corrected quantum computers, which includes a control system (to control and calibrate the millions of qubits required) and fast decoders (to stop errors propagating and rendering calculations useless). When these error-corrected quantum computers are ready, we also need fault-tolerant quantum algorithms to be ready to run on these machines. Ivanov added: “We need to strive to unlock useful application cases of quantum computers. If we continue to improve quantum algorithms further, then we wouldn’t need to build a such a huge quantum computer for useful applications.”