论文标题

上下文子空间VQE和非秘密投影ansatz的稳定框架

A stabilizer framework for Contextual Subspace VQE and the noncontextual projection ansatz

论文作者

Weaving, Tim, Ralli, Alexis, Kirby, William M., Tranter, Andrew, Love, Peter J., Coveney, Peter V.

论文摘要

量子化学是嘈杂的中间量子量子(NISQ)设备的有前途的应用。但是,到目前为止,量子计算机还没有成功地为具有真正科学意义的问题提供解决方案,而算法进步也是充分利用当今可用的适度NISQ机器所必需的。我们讨论了一种基态能量估计的方法,该方法基于将分子哈密顿分解为两个部分:一种是非秘密的,可以经典地解决,并由上下文成分补充,该上下文成分通过变异量子量化量子eigensolver(VQE)进行了量子校正。这种方法被称为上下文子空间VQE(CS-VQE),但是在将其部署在NISQ设备上之前存在障碍。我们在这里解决的问题是ANSATZ-我们在VQE期间优化的参数化量子状态。最初,尚不清楚如何在我们的CS-VQEAnsätze中反映出哈密顿量的分裂。我们提出了一种“非上下文投影”方法,该方法是通过稳定器形式上的CS-VQE重新制作来阐明的。这定义了从完整的电子结构问题到上下文子空间的ANSATZ限制,并促进了可以在NISQ设备上部署的CS-VQE的实现。我们使用量子模拟器来验证非秘密投影ANSATZ,并获得了一套试验分子的结果。

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilise even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine. This approach has been termed Contextual Subspace VQE (CS-VQE), but there are obstacles to overcome before it can be deployed on NISQ devices. The problem we address here is that of the ansatz - a parametrized quantum state over which we optimize during VQE. It is not initially clear how a splitting of the Hamiltonian should be reflected in our CS-VQE ansätze. We propose a 'noncontextual projection' approach that is illuminated by a reformulation of CS-VQE in the stabilizer formalism. This defines an ansatz restriction from the full electronic structure problem to the contextual subspace and facilitates an implementation of CS-VQE that may be deployed on NISQ devices. We validate the noncontextual projection ansatz using a quantum simulator, with results obtained herein for a suite of trial molecules.

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