论文标题

通过基于投影的嵌入的量子模拟的可扩展方法

A Scalable Approach to Quantum Simulation via Projection-based Embedding

论文作者

Ralli, Alexis, Williams, Michael I., Coveney, Peter V.

论文摘要

由于在经典数字计算机上运行的电子结构算法的计算复杂性,即使经过数十年的工作,也可以对模拟的分子系统的范围仍然严格限制。量子计算机具有超越此类限制的希望,尽管在当前时代,这些设备的大小和噪声会武装起来,反对重大进展。在这里,我们描述了一种新的,化学直观的方法,该方法允许在量子设备上准确计算分子的电子结构的子域,而使用在经典计算机上运行的密度功能理论,在较低的准确性上描述了分子的其余部分。我们证明,我们的方法对无法在量子计算机上完全模拟的分子产生改进的结果,但可以在较低近似水平的情况下经典地解决。我们的算法是可调的,因此可以调整量子模拟的大小以在可用的量子资源上运行。因此,随着量子设备的较大,我们的方法将使越来越大的子域准确地研究。

Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum computers hold the promise of transcending such limitations although in the current era the size and noise of these devices militates against significant progress. Here we describe a new and chemically intuitive approach that permits a subdomain of the electronic structure of a molecule to be calculated accurately on a quantum device, while the rest of the molecule is described at a lower level of accuracy using density functional theory running on a classical computer. We demonstrate that our method produces improved results for molecules that cannot be simulated fully on quantum computers but which can be resolved classically at a lower level of approximation. Our algorithm is tunable, so that the size of the quantum simulation can be adjusted to run on available quantum resources. Therefore, as quantum devices become larger, our method will enable increasingly large subdomains to be studied accurately.

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