论文标题
从头开始计算系统模型H1的化学意识到统一耦合群集：制冷剂化学物质应用
Chemically Aware Unitary Coupled Cluster with ab initio Calculations on System Model H1: A Refrigerant Chemicals Application
论文作者
论文摘要
电路深度的减小对于当前和近期量子计算机上的量子化学模拟至关重要。通过为单一耦合群集Ansatz引入化学意识策略来解决此问题。目的是使用系统的化学描述来帮助合成量子电路。我们将这种方法与对称验证的两种口味相结合，以减少实验噪声。这些方法使得可以将系统模型H1用于6克QSE（量子子空间扩展）。我们提出（i）计算以获得CH4光谱； （ii）涉及$ [$ ch $^{\ cdot} _3 $ - h- oh $^{\ cdot}]^{\ dddagger} $的大气气体反应模拟。使用我们化学意识到的UCC状态预先准备策略与最先进的对称验证方法同时，我们以6 Qubits提高CH4的设备产量。这是通过在系统模型H1上计算出的电子能量的两个Quient Gate计数的90％提高，而相对误差的相对误差将相对误差降低到0.2％。
Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the Unitary Coupled Cluster ansatz. The objective is to use the chemical description of a system to aid in the synthesis of a quantum circuit. We combine this approach with two flavours of Symmetry Verification for the reduction of experimental noise. These method enable the use of System Model H1 for a 6-qubit QSE (Quantum Subspace Expansion). We present (i) calculations to obtain CH4 optical spectra; (ii) an atmospheric gas reaction simulation involving $[$CH$^{\cdot}_3$--H--OH$^{\cdot}]^{\ddagger}$. Using our chemically aware UCC state-preparation strategy in tandem with state of the art symmetry verification methods, we improve device yield for CH4 at 6-qubits. This is demonstrated by a 90% improvement in two-qubit gate count and reduction in relative error to 0.2% for electronic energy calculated on System Model H1.
