论文标题
用于大规模电子结构模拟的分裂和诱使变分量子算法
Divide-and-conquer variational quantum algorithms for large-scale electronic structure simulations
论文作者
论文摘要
探索量子计算机在材料设计和药物发现中的潜在应用引起了量子计算时代的极大兴趣。但是，解决实用电子结构问题的量子资源需求远远超出了近期量子设备的能力。在这项工作中，我们将分隔和串扰（DC）方法集成到大规模量子计算化学模拟的变量量子量化量化（VQE）中。两种流行的划分和诱因方案，包括多体扩展〜（MBE）碎片理论和密度矩阵嵌入理论〜（DMET），将复杂的问题分为许多易于在近期量子计算机上实现的小部分。这些方法的试验应用在由数十原子组成的系统中使用自适应VQE算法进行。这项工作应鼓励进一步研究使用DC的哲学来解决量子计算机上的电子结构问题。
Exploring the potential application of quantum computers in material design and drug discovery has attracted a lot of interest in the age of quantum computing. However, the quantum resource requirement for solving practical electronic structure problems are far beyond the capacity of near-term quantum devices. In this work, we integrate the divide-and-conquer (DC) approaches into the variational quantum eigensolver (VQE) for large-scale quantum computational chemistry simulations. Two popular divide-and-conquer schemes, including many-body expansion~(MBE) fragmentation theory and density matrix embedding theory~(DMET), are employed to divide complicated problems into many small parts that are easy to implement on near-term quantum computers. Pilot applications of these methods to systems consisting of tens of atoms are performed with adaptive VQE algorithms. This work should encourage further studies of using the philosophy of DC to solve electronic structure problems on quantum computers.
