论文标题

硅电子带结构的量子计算

Quantum computation of silicon electronic band structure

论文作者

Cerasoli, Frank T., Sherbert, Kyle, Sławińska, Jagoda, Nardelli, Marco Buongiorno

论文摘要

在过去的十年中,量子体系结构的开发激发了物理和量子化学方面的混合经典量子算法,这些算法在量子计算的时代甚至完全到达之前,都超出了现代古典计算机的能力,这使费米子系统的模拟超出了模拟。最近已经做出了强大的研究工作,以获得最小的深度量子电路,这些电路可以准确地代表化学系统。在这里,我们表明,量子化学中使用的前所未有的方法,旨在模拟量子处理器上的分子,可以扩展以计算周期固体的性质。特别是,我们提出了实现变异量子本素算法的最小深度电路,并成功地使用它来计算量子机上硅的带结构。我们坚信,在基于云的平台上进行的量子实验将刺激对高级量子材料的可扩展电子结构计算进行更激烈的研究。

Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids. In particular, we present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time. We are convinced that the presented quantum experiments performed on cloud-based platforms will stimulate more intense studies towards scalable electronic structure computation of advanced quantum materials.

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